[(1R)-2-bromo-1-phenylethyl]carbamic acid

C9H10BrNO2 — CID 146309654

IUPAC[(1R)-2-bromo-1-phenylethyl]carbamic acid
SMILESO=C(O)N[C@@H](CBr)c1ccccc1
InChIInChI=1S/C9H10BrNO2/c10-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)/t8-/m0/s1
InChIKeyKLGQTZIHIHLPCU-QMMMGPOBSA-N
MW244.09 g/mol
LogP2.39
Rot. Bonds3

About [(1R)-2-bromo-1-phenylethyl]carbamic acid

[(1R)-2-bromo-1-phenylethyl]carbamic acid (PubChem CID 146309654) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is [(1R)-2-bromo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-bromo-1-phenylethyl]carbamic acid
PubChem CID146309654
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name[(1R)-2-bromo-1-phenylethyl]carbamic acid
SMILESO=C(O)N[C@@H](CBr)c1ccccc1
InChIInChI=1S/C9H10BrNO2/c10-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)/t8-/m0/s1
InChIKeyKLGQTZIHIHLPCU-QMMMGPOBSA-N
XLogP2.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
(2-amino-1-phenylethyl)carbamic acid
CID 66600321
N-(2-bromo-1-phenylethyl)-5-methylfuran-2-carboxamide
CID 114311008
N-(2-bromo-1-phenylethyl)-2-propylpentanamide
CID 82987102
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152
N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 114311175
N-(2-bromo-1-phenylethyl)-4-hydroxy-2-methylbenzamide
CID 107673091
N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide
CID 107729033
5-bromo-N-(2-bromo-1-phenylethyl)thiophene-2-carboxamide
CID 114311057
(4-amino-1-phenylbutyl)carbamic acid
CID 121416370
N-(2-bromo-1-phenylethyl)-5-methylpyridine-3-carboxamide
CID 113274774

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-bromo-1-phenylethyl]carbamic acid?
The IUPAC name of [(1R)-2-bromo-1-phenylethyl]carbamic acid (CID 146309654) is [(1R)-2-bromo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-bromo-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1R)-2-bromo-1-phenylethyl]carbamic acid is O=C(O)N[C@@H](CBr)c1ccccc1.
What is the InChIKey of [(1R)-2-bromo-1-phenylethyl]carbamic acid?
The InChIKey is KLGQTZIHIHLPCU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)/t8-/m0/s1.
What are the key properties of [(1R)-2-bromo-1-phenylethyl]carbamic acid?
[(1R)-2-bromo-1-phenylethyl]carbamic acid has a molecular weight of 244.09 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-bromo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 146309654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).