benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid

C16H16N2O3 — CID 66717061

IUPACbenzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid
SMILESC[C@@H](C(=O)c1ccncc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16N2O3/c1-12(15(19)14-7-9-17-10-8-14)18(16(20)21)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyLPJBAGAHIJWNSK-LBPRGKRZSA-N
MW284.31 g/mol
LogP2.83
Rot. Bonds5

About benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid

benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid (PubChem CID 66717061) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid
PubChem CID66717061
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Namebenzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid
SMILESC[C@@H](C(=O)c1ccncc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16N2O3/c1-12(15(19)14-7-9-17-10-8-14)18(16(20)21)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyLPJBAGAHIJWNSK-LBPRGKRZSA-N
XLogP2.83
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methylpyridine-4-carboxamide
CID 7038821
benzyl(butan-2-yl)carbamic acid
CID 18954164
[(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66988425
2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid
CID 67083610
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
5-N-benzyl-5-N-propan-2-yl-3-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106106
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624
N-benzyl-N-propan-2-ylacetamide
CID 23534449
methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate
CID 84595551
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid (CID 66717061) is benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid is C[C@@H](C(=O)c1ccncc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid?
The InChIKey is LPJBAGAHIJWNSK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-12(15(19)14-7-9-17-10-8-14)18(16(20)21)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid?
benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid has a molecular weight of 284.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 66717061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).