(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H12N2O6 — CID 95362044

IUPAC(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])cc(N2C[C@H](C(=O)O)CC2=O)c1O
InChIInChI=1S/C12H12N2O6/c1-6-2-8(14(19)20)4-9(11(6)16)13-5-7(12(17)18)3-10(13)15/h2,4,7,16H,3,5H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyVTBDWMFTDREWNR-SSDOTTSWSA-N
MW280.24 g/mol
LogP1.05
Rot. Bonds3

About (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95362044) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95362044
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])cc(N2C[C@H](C(=O)O)CC2=O)c1O
InChIInChI=1S/C12H12N2O6/c1-6-2-8(14(19)20)4-9(11(6)16)13-5-7(12(17)18)3-10(13)15/h2,4,7,16H,3,5H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyVTBDWMFTDREWNR-SSDOTTSWSA-N
XLogP1.05
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.05
H-Bond Donors ≤ 52
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

1-(2-bromo-6-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691182
1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691184
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
(3R)-1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076266
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256
N-(2-methyl-4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080530

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 95362044) is (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cc([N+](=O)[O-])cc(N2C[C@H](C(=O)O)CC2=O)c1O.
What is the InChIKey of (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is VTBDWMFTDREWNR-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-6-2-8(14(19)20)4-9(11(6)16)13-5-7(12(17)18)3-10(13)15/h2,4,7,16H,3,5H2,1H3,(H,17,18)/t7-/m1/s1.
What are the key properties of (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95362044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).