1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

C12H15ClN2O4 — CID 119903936

IUPAC1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O4.ClH/c15-12(16)10-4-5-13(8-10)7-9-2-1-3-11(6-9)14(17)18;/h1-3,6,10H,4-5,7-8H2,(H,15,16);1H
InChIKeyCKLXOGUJVRWKCL-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.92
Rot. Bonds4

About 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119903936) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119903936
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O4.ClH/c15-12(16)10-4-5-13(8-10)7-9-2-1-3-11(6-9)14(17)18;/h1-3,6,10H,4-5,7-8H2,(H,15,16);1H
InChIKeyCKLXOGUJVRWKCL-UHFFFAOYSA-N
XLogP1.92
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.92
H-Bond Donors ≤ 51
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

1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 115529626
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119903936) is 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is CKLXOGUJVRWKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4.ClH/c15-12(16)10-4-5-13(8-10)7-9-2-1-3-11(6-9)14(17)18;/h1-3,6,10H,4-5,7-8H2,(H,15,16);1H.
What are the key properties of 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 286.71 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119903936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).