2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C12H15ClN2O4 — CID 53398127

IUPAC2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cccc([N+](=O)[O-])c2)CCCN1
InChIInChI=1S/C12H14N2O4.ClH/c15-11(16)12(5-2-6-13-12)8-9-3-1-4-10(7-9)14(17)18;/h1,3-4,7,13H,2,5-6,8H2,(H,15,16);1H
InChIKeyRNZZQZAXELQJQT-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.77
Rot. Bonds4

About 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 53398127) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID53398127
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cccc([N+](=O)[O-])c2)CCCN1
InChIInChI=1S/C12H14N2O4.ClH/c15-11(16)12(5-2-6-13-12)8-9-3-1-4-10(7-9)14(17)18;/h1,3-4,7,13H,2,5-6,8H2,(H,15,16);1H
InChIKeyRNZZQZAXELQJQT-UHFFFAOYSA-N
XLogP1.77
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.77
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

2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398128
(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761877
2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 115103734
(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761830
2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398141
2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 83079953
(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 7145473
3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740778
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 115910172
(2-benzylpyrrolidin-2-yl)-phenylmethanone
CID 594890
2-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398103
(2R)-2-(3-phenylpropyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 45026916

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 53398127) is 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1(Cc2cccc([N+](=O)[O-])c2)CCCN1.
What is the InChIKey of 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is RNZZQZAXELQJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4.ClH/c15-11(16)12(5-2-6-13-12)8-9-3-1-4-10(7-9)14(17)18;/h1,3-4,7,13H,2,5-6,8H2,(H,15,16);1H.
What are the key properties of 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 286.71 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 53398127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).