1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid

C11H12N2O4 — CID 63032721

IUPAC1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C11H12N2O4/c14-11(15)8-5-6-12(7-8)9-1-3-10(4-2-9)13(16)17/h1-4,8H,5-7H2,(H,14,15)
InChIKeyCCBWADCVNDPZBA-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.51
Rot. Bonds3

About 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid

1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 63032721) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID63032721
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C11H12N2O4/c14-11(15)8-5-6-12(7-8)9-1-3-10(4-2-9)13(16)17/h1-4,8H,5-7H2,(H,14,15)
InChIKeyCCBWADCVNDPZBA-UHFFFAOYSA-N
XLogP1.51
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide
CID 100618626
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 21105631
1-[1-(4-nitrophenyl)piperidin-4-yl]piperidine-4-carboxamide
CID 172592234
2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 139389840
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
3-ethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 81459759
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 63032721) is 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CCBWADCVNDPZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-11(15)8-5-6-12(7-8)9-1-3-10(4-2-9)13(16)17/h1-4,8H,5-7H2,(H,14,15).
What are the key properties of 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid?
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).