[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid

C10H10N2O5 — CID 130300530

IUPAC[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid
SMILESO=C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)O
InChIInChI=1S/C10H10N2O5/c13-6-8(11-10(14)15)5-7-1-3-9(4-2-7)12(16)17/h1-4,6,8,11H,5H2,(H,14,15)/t8-/m0/s1
InChIKeyLYMGQMCIKIDRGK-QMMMGPOBSA-N
MW238.20 g/mol
LogP0.97
Rot. Bonds5

About [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid

[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid (PubChem CID 130300530) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid
PubChem CID130300530
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid
SMILESO=C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)O
InChIInChI=1S/C10H10N2O5/c13-6-8(11-10(14)15)5-7-1-3-9(4-2-7)12(16)17/h1-4,6,8,11H,5H2,(H,14,15)/t8-/m0/s1
InChIKeyLYMGQMCIKIDRGK-QMMMGPOBSA-N
XLogP0.97
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502
[1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid
CID 88722075
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
tert-butyl (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid (CID 130300530) is [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid is O=C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)O.
What is the InChIKey of [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid?
The InChIKey is LYMGQMCIKIDRGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10N2O5/c13-6-8(11-10(14)15)5-7-1-3-9(4-2-7)12(16)17/h1-4,6,8,11H,5H2,(H,14,15)/t8-/m0/s1.
What are the key properties of [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid?
[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid has a molecular weight of 238.20 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 130300530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).