(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid

C16H13NO7 — CID 101356543

IUPAC(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid
SMILESCOC(=O)c1ccc([C@@](O)(C(=O)O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO7/c1-24-14(18)10-7-8-12(13(9-10)17(22)23)16(21,15(19)20)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,19,20)/t16-/m1/s1
InChIKeyINTCNMSOEHEFSJ-MRXNPFEDSA-N
MW331.28 g/mol
LogP1.70
Rot. Bonds5

About (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid

(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid (PubChem CID 101356543) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid
PubChem CID101356543
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid
SMILESCOC(=O)c1ccc([C@@](O)(C(=O)O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO7/c1-24-14(18)10-7-8-12(13(9-10)17(22)23)16(21,15(19)20)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,19,20)/t16-/m1/s1
InChIKeyINTCNMSOEHEFSJ-MRXNPFEDSA-N
XLogP1.70
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
1,3-dinitrobenzene;methyl benzoate
CID 174443884
2-hydroxy-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,2-diphenylacetamide
CID 1113261
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate
CID 133462537
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate
CID 135153701
methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134634430

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid?
The IUPAC name of (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid (CID 101356543) is (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid is COC(=O)c1ccc([C@@](O)(C(=O)O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid?
The InChIKey is INTCNMSOEHEFSJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H13NO7/c1-24-14(18)10-7-8-12(13(9-10)17(22)23)16(21,15(19)20)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid?
(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid has a molecular weight of 331.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid is sourced from PubChem (CID 101356543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).