(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate

C17H14ClN2O5- — CID 7446194

IUPAC(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C([O-])C[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O5/c18-13-3-1-11(2-4-13)9-12(10-16(21)22)17(23)19-14-5-7-15(8-6-14)20(24)25/h1-8,12H,9-10H2,(H,19,23)(H,21,22)/p-1/t12-/m1/s1
InChIKeyCAISEHBUMJPCHG-GFCCVEGCSA-M
MW361.76 g/mol
LogP2.19
Rot. Bonds7

About (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate

(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 7446194) has the molecular formula C17H14ClN2O5- and a molecular weight of 361.76 g/mol. Its IUPAC name is (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
PubChem CID7446194
Molecular FormulaC17H14ClN2O5-
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Name(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C([O-])C[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O5/c18-13-3-1-11(2-4-13)9-12(10-16(21)22)17(23)19-14-5-7-15(8-6-14)20(24)25/h1-8,12H,9-10H2,(H,19,23)(H,21,22)/p-1/t12-/m1/s1
InChIKeyCAISEHBUMJPCHG-GFCCVEGCSA-M
XLogP2.19
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 3874172
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 7364016
(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate
CID 6967220
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604
(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 7340434
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
(3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7329545
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate (CID 7446194) is (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate is O=C([O-])C[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is CAISEHBUMJPCHG-GFCCVEGCSA-M. The full InChI is InChI=1S/C17H15ClN2O5/c18-13-3-1-11(2-4-13)9-12(10-16(21)22)17(23)19-14-5-7-15(8-6-14)20(24)25/h1-8,12H,9-10H2,(H,19,23)(H,21,22)/p-1/t12-/m1/s1.
What are the key properties of (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate?
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 361.76 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7446194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).