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Molecule
(R)-Tert-Butyl Pyrrolidin-3-Ylcarbamate
CAS: 122536-77-0 · C9H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122536-77-0
- Molecular Formula
- C9H18N2O2
- Molecular Mass
- 186.26 g/mol
Identifiers
CAS Registry Number
122536-77-0
SMILES
CC(C)(C)OC(O)=N[C@@H]1CCNC1
InChI Key
DQQJBEAXSOOCPG-SSDOTTSWSA-N
InChI
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m1/s1
Names and Synonyms
- (R)-Tert-Butyl Pyrrolidin-3-Ylcarbamate Synonym
- Carbamic acid, N-(3R)-3-pyrrolidinyl-, 1,1-dimethylethyl ester Synonym
- 3R-(t-Boc-Amino)pyrrolidine Synonym
- (3R)-(+)-3-Bocaminopyrrolidine Synonym
- (3R)-(+)-3-[(tert-Butoxycarbonyl)amino]pyrrolidine Synonym
- tert-Butyl ((3R)-pyrrolidin-3-yl)carbamate Synonym
- (3R)-3-(tert-Butoxycarbonylamino)pyrrolidine Synonym
- (R)-3-(BOC-amino)pyrrolidine Synonym
- (R)-Pyrrolidin-3-ylcarbamic acid tert-butyl ester Synonym
- (R)-(+)-3-(tert-Butyloxycarbonylamino)pyrrolidine Synonym
- (R)-3-(tert-Butoxycarbonylamino)pyrrolidine Synonym
- tert-Butyl(R)-N-pyrrolidin-3-ylcarbamate Synonym
- (Pyrrolidin-3-yl)carbamic acid (R)-tert-butyl ester Synonym
- (R)-(Pyrrolidin-3-yl)carbamic acid tert-butyl ester Synonym
- (R)-(+)-3-[N-(tert-Butyloxycarbonyl)amino]pyrrolidine Synonym
- tert-Butyl (R)-N-(pyrrolidin-3-yl)carbamate Synonym
- (R)-N-(Pyrrolidin-3-yl)carbamic acid tert-butyl ester Synonym
- 3-(R)-(tert-Butoxycarbonylamino)pyrrolidine Synonym
- tert-Butyl ((R)-pyrrolidin-3-yl)carbamate Synonym
- (R)-tert-Butyl pyrrolidin-3-ylcarbamate Synonym
- (R)-(+)-3-(Boc-amino)pyrrolidine Synonym
- (R)-3-(+)-(Boc-amino)pyrrolidine Synonym
- Carbamic acid, 3-pyrrolidinyl-, 1,1-dimethylethyl ester, (R)- Synonym
- Carbamic acid, (3R)-3-pyrrolidinyl-, 1,1-dimethylethyl ester Synonym
- (3R)-3-(N-tert-Butoxycarbonylamino)pyrrolidine Synonym
- (R)-3-tert-Butoxycarbonylaminopyrrolidine Synonym
- (3R)-3-(tert-Butoxycarbonylamino)pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.26 g/mol | CAS Common Chemistry |
| 186.25499999999997 g/mol | RDKit | |
| 186.255 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DQQJBEAXSOOCPG-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | (R)-tert-Butyl pyrrolidin-3-ylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.85 Ų | RDKit |
| LogP | 1.0774 | RDKit |
| Molar Refractivity | 52.17650000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 186.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 186.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18N2O2.
