(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

C11H13ClN2O4 — CID 56972023

IUPAC(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CNC[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4.ClH/c14-11(15)10-6-12-5-9(10)7-2-1-3-8(4-7)13(16)17;/h1-4,9-10,12H,5-6H2,(H,14,15);1H/t9-,10+;/m1./s1
InChIKeyVBJLKZLLJQSJJX-UXQCFNEQSA-N
MW272.69 g/mol
LogP1.40
Rot. Bonds3

About (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 56972023) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID56972023
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CNC[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4.ClH/c14-11(15)10-6-12-5-9(10)7-2-1-3-8(4-7)13(16)17;/h1-4,9-10,12H,5-6H2,(H,14,15);1H/t9-,10+;/m1./s1
InChIKeyVBJLKZLLJQSJJX-UXQCFNEQSA-N
XLogP1.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.40
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-(3-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 53398348
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
3-(3-nitrophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 174402699
2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
cis-(1R,2S)-2-(3-nitrophenyl)cyclopropane-1-carbohydrazide
CID 139349738
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590
4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134694800
4-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63715680
4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398064
(3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid
CID 56971991
(3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762183
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 56972023) is (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CNC[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is VBJLKZLLJQSJJX-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H12N2O4.ClH/c14-11(15)10-6-12-5-9(10)7-2-1-3-8(4-7)13(16)17;/h1-4,9-10,12H,5-6H2,(H,14,15);1H/t9-,10+;/m1./s1.
What are the key properties of (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 272.69 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 56972023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).