[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate

C10H12ClNO2 — CID 11975171

IUPAC[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate
SMILESCNC(=O)O[C@@H](CCl)c1ccccc1
InChIInChI=1S/C10H12ClNO2/c1-12-10(13)14-9(7-11)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyPQSHDSGKBAZKHC-VIFPVBQESA-N
MW213.66 g/mol
LogP2.32
Rot. Bonds3

About [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate

[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate (PubChem CID 11975171) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate.

Molecular Properties

Compound Name[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate
PubChem CID11975171
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate
SMILESCNC(=O)O[C@@H](CCl)c1ccccc1
InChIInChI=1S/C10H12ClNO2/c1-12-10(13)14-9(7-11)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyPQSHDSGKBAZKHC-VIFPVBQESA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate?
The IUPAC name of [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate (CID 11975171) is [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate.
What is the SMILES notation for [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate?
The canonical SMILES for [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate is CNC(=O)O[C@@H](CCl)c1ccccc1.
What is the InChIKey of [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate?
The InChIKey is PQSHDSGKBAZKHC-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-12-10(13)14-9(7-11)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate?
[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate has a molecular weight of 213.66 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-chloro-1-phenylethyl] N-methylcarbamate is sourced from PubChem (CID 11975171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).