[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid

C9H9ClN2O3 — CID 68589066

IUPAC[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C9H9ClN2O3/c1-5(12-9(14)15)8(13)7-4-6(10)2-3-11-7/h2-5,12H,1H3,(H,14,15)/t5-/m0/s1
InChIKeyWDTRGRBLCHTWTA-YFKPBYRVSA-N
MW228.63 g/mol
LogP1.57
Rot. Bonds3

About [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid

[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 68589066) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID68589066
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C9H9ClN2O3/c1-5(12-9(14)15)8(13)7-4-6(10)2-3-11-7/h2-5,12H,1H3,(H,14,15)/t5-/m0/s1
InChIKeyWDTRGRBLCHTWTA-YFKPBYRVSA-N
XLogP1.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 59135228
(4-chloropyridine-2-carbonyl)carbamic acid
CID 174620541
4-chloro-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 47161139
4-chloro-N-pentan-2-ylpyridine-2-carboxamide
CID 43087437
4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]pyridine-2-carboxamide
CID 31607589
4-chloro-N-hydroxypyridine-2-carboxamide
CID 83381234
4-chloropyridine-2-carboxylic acid;dihydrochloride
CID 174449778
N-[1-(4-bromophenyl)propan-2-yl]-4-chloropyridine-2-carboxamide
CID 55716947
4-[(4-chloropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538436
(2S)-2-[(4-chloropyridine-2-carbonyl)amino]pentanoic acid
CID 107563826
4-chloro-N-[1-(furan-2-yl)ethyl]pyridine-2-carboxamide
CID 43399481
4-chloro-N-(1-thiophen-2-ylethyl)pyridine-2-carboxamide
CID 43398740

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid (CID 68589066) is [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)c1cc(Cl)ccn1.
What is the InChIKey of [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is WDTRGRBLCHTWTA-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-5(12-9(14)15)8(13)7-4-6(10)2-3-11-7/h2-5,12H,1H3,(H,14,15)/t5-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 228.63 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68589066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).