2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid

C13H14N2O5 — CID 61370259

IUPAC2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c16-12(17)8-10-5-2-6-14(10)13(18)9-3-1-4-11(7-9)15(19)20/h1,3-4,7,10H,2,5-6,8H2,(H,16,17)
InChIKeyUQCOKJCPECOVMN-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.67
Rot. Bonds4

About 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61370259) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61370259
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c16-12(17)8-10-5-2-6-14(10)13(18)9-3-1-4-11(7-9)15(19)20/h1,3-4,7,10H,2,5-6,8H2,(H,16,17)
InChIKeyUQCOKJCPECOVMN-UHFFFAOYSA-N
XLogP1.67
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.67
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

[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 90585607
2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372262
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 86951452
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
2-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371055
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid (CID 61370259) is 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is UQCOKJCPECOVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-12(17)8-10-5-2-6-14(10)13(18)9-3-1-4-11(7-9)15(19)20/h1,3-4,7,10H,2,5-6,8H2,(H,16,17).
What are the key properties of 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 278.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).