2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate

C11H12Cl3NO3 — CID 101490832

IUPAC2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
SMILESO=C(N[C@@H](CO)c1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO3/c12-11(13,14)7-18-10(17)15-9(6-16)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,15,17)/t9-/m0/s1
InChIKeySKUKQNZONNDWNH-VIFPVBQESA-N
MW312.58 g/mol
LogP2.82
Rot. Bonds4

About 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate

2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate (PubChem CID 101490832) has the molecular formula C11H12Cl3NO3 and a molecular weight of 312.58 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
PubChem CID101490832
Molecular FormulaC11H12Cl3NO3
Molecular Weight312.58 g/mol
Exact Mass310.99
IUPAC Name2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
SMILESO=C(N[C@@H](CO)c1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO3/c12-11(13,14)7-18-10(17)15-9(6-16)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,15,17)/t9-/m0/s1
InChIKeySKUKQNZONNDWNH-VIFPVBQESA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
2-hydroxyethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 107863811
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 11545199
2-chloro-2,2-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 40562691
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
CID 60705858
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
2-amino-N-(2-hydroxy-1-phenylethyl)-2-phenylacetamide
CID 63183868
2-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-phenylacetamide
CID 107862713
2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate
CID 102299157
methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
CID 24867750
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate (CID 101490832) is 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate is O=C(N[C@@H](CO)c1ccccc1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate?
The InChIKey is SKUKQNZONNDWNH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12Cl3NO3/c12-11(13,14)7-18-10(17)15-9(6-16)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,15,17)/t9-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate?
2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate has a molecular weight of 312.58 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate is sourced from PubChem (CID 101490832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).