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Molecule
9H-Fluoren-9-Ylmethyl N-[(1S)-1-(Hydroxymethyl)-2-Methylpropyl]Carbamate
CAS: 160885-98-3 · C20H23NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 160885-98-3
- Molecular Formula
- C20H23NO3
- Molecular Mass
- 325.41 g/mol
Identifiers
CAS Registry Number
160885-98-3
SMILES
CC(C)[C@@H](CO)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
MYMGENAMKAPEMT-LJQANCHMSA-N
InChI
InChI=1S/C20H23NO3/c1-13(2)19(11-22)21-20(23)24-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,22H,11-12H2,1-2H3,(H,21,23)/t19-/m1/s1
Names and Synonyms
- 9H-Fluoren-9-Ylmethyl N-[(1S)-1-(Hydroxymethyl)-2-Methylpropyl]Carbamate Synonym
- Carbamic acid, N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-, 9H-fluoren-9-ylmethyl ester Synonym
- Carbamic acid, [1-(hydroxymethyl)-2-methylpropyl]-, 9H-fluoren-9-ylmethyl ester, (S)- Synonym
- Carbamic acid, [(1S)-1-(hydroxymethyl)-2-methylpropyl]-, 9H-fluoren-9-ylmethyl ester Synonym
- 9H-Fluoren-9-ylmethyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.41 g/mol | CAS Common Chemistry |
| 325.4080000000001 g/mol | RDKit | |
| 325.408 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CO)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO3/c1-13(2)19(11-22)21-20(23)24-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,22H,11-12H2,1-2H3,(H,21,23)/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYMGENAMKAPEMT-LJQANCHMSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | 9H-Fluoren-9-ylmethyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.05000000000001 Ų | RDKit |
| 62.05 Ų | RDKit | |
| LogP | 3.746400000000002 | RDKit |
| 3.7464 | RDKit | |
| 3.64 | chempirical lib | |
| Molar Refractivity | 95.44860000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 325.167793596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 325.41 g/mol. Edit any field — others recompute live.
