4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14N2O4 — CID 53398238

IUPAC4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2[N+](=O)[O-])CN1
InChIInChI=1S/C12H14N2O4/c15-12(16)10-6-8(7-13-10)5-9-3-1-2-4-11(9)14(17)18/h1-4,8,10,13H,5-7H2,(H,15,16)
InChIKeyOETHXWXQNOKWOM-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.20
Rot. Bonds4

About 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 53398238) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID53398238
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2[N+](=O)[O-])CN1
InChIInChI=1S/C12H14N2O4/c15-12(16)10-6-8(7-13-10)5-9-3-1-2-4-11(9)14(17)18/h1-4,8,10,13H,5-7H2,(H,15,16)
InChIKeyOETHXWXQNOKWOM-UHFFFAOYSA-N
XLogP1.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398207
(2S)-4-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 70543840
(2S,3S)-3-fluoro-2-[(2-nitrophenyl)methyl]azetidine
CID 125464520
(2S,4S)-4-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 118704946
methyl 2-(2-nitrophenyl)acetate
CID 520464
(3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 125427217
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 119706783
(2-nitrophenyl)methanol
CID 11923

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 53398238) is 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CC(Cc2ccccc2[N+](=O)[O-])CN1.
What is the InChIKey of 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OETHXWXQNOKWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-12(16)10-6-8(7-13-10)5-9-3-1-2-4-11(9)14(17)18/h1-4,8,10,13H,5-7H2,(H,15,16).
What are the key properties of 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53398238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).