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Molecule
Phenylmethyl N-[(3As,4R,6S,6Ar)-Tetrahydro-6-Hydroxy-2,2-Dimethyl-4H-Cyclopenta-1,3-Dioxol-4-Yl]Carbamate
CAS: 274693-53-7 · C16H21NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 274693-53-7
- Molecular Formula
- C16H21NO5
- Molecular Mass
- 307.35 g/mol
Identifiers
CAS Registry Number
274693-53-7
SMILES
CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2N=C(O)OCc1ccccc1
InChI Key
VPICQZQITAJOQA-ZOBORPQBSA-N
InChI
InChI=1S/C16H21NO5/c1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)/t11-,12+,13+,14-/m1/s1
Names and Synonyms
- Phenylmethyl N-[(3As,4R,6S,6Ar)-Tetrahydro-6-Hydroxy-2,2-Dimethyl-4H-Cyclopenta-1,3-Dioxol-4-Yl]Carbamate Systematic Name
- Carbamic acid, N-[(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]-, phenylmethyl ester Synonym
- Carbamic acid, [(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]-, phenylmethyl ester Synonym
- Phenylmethyl N-[(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]carbamate Synonym
- Benzyl [(3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.35 g/mol | CAS Common Chemistry |
| 307.346 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC2CC(O)C3OC(OC32)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO5/c1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)/t11-,12+,13+,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VPICQZQITAJOQA-ZOBORPQBSA-N | CAS Common Chemistry |
| Name | Phenylmethyl N-[(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.51 Ų | RDKit |
| LogP | 1.7704999999999997 | RDKit |
| 1.7705 | RDKit | |
| Molar Refractivity | 79.53160000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 307.14197277200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 307.35 g/mol. Edit any field — others recompute live.
