[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid

C8H9BrN2O2 — CID 139530984

IUPAC[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccc(Br)nc1
InChIInChI=1S/C8H9BrN2O2/c1-5(11-8(12)13)6-2-3-7(9)10-4-6/h2-5,11H,1H3,(H,12,13)/t5-/m0/s1
InChIKeyKHGDUIIRERQECK-YFKPBYRVSA-N
MW245.08 g/mol
LogP2.17
Rot. Bonds2

About [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid

[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid (PubChem CID 139530984) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid
PubChem CID139530984
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccc(Br)nc1
InChIInChI=1S/C8H9BrN2O2/c1-5(11-8(12)13)6-2-3-7(9)10-4-6/h2-5,11H,1H3,(H,12,13)/t5-/m0/s1
InChIKeyKHGDUIIRERQECK-YFKPBYRVSA-N
XLogP2.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide
CID 140582807
[(1R)-1-(6-bromo-3-pyridinyl)ethyl]hydrazine
CID 124633904
6-bromo-N-[1-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 66463293
tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate
CID 157141202
N-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]acetamide
CID 100987523
[(1R)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69395015
[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69394441
(2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide
CID 171794451
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
CID 165494395
1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
CID 170429929
5-bromo-N-(1-phenylethyl)pyrazine-2-carboxamide
CID 112520266

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid?
The IUPAC name of [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid (CID 139530984) is [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid is C[C@H](NC(=O)O)c1ccc(Br)nc1.
What is the InChIKey of [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid?
The InChIKey is KHGDUIIRERQECK-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-5(11-8(12)13)6-2-3-7(9)10-4-6/h2-5,11H,1H3,(H,12,13)/t5-/m0/s1.
What are the key properties of [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid?
[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid has a molecular weight of 245.08 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid is sourced from PubChem (CID 139530984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).