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

C13H14N2O5 — CID 61370258

IUPAC2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c16-12(17)8-9-4-3-7-14(9)13(18)10-5-1-2-6-11(10)15(19)20/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)
InChIKeyKAQBZMUAKXWVLL-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.67
Rot. Bonds4

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

2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61370258) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61370258
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c16-12(17)8-9-4-3-7-14(9)13(18)10-5-1-2-6-11(10)15(19)20/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)
InChIKeyKAQBZMUAKXWVLL-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-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 65460813
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
[(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate
CID 96501843
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
2-[1-(2-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899664
1-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79538782
[1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate
CID 86899298
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid (CID 61370258) is 2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is KAQBZMUAKXWVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-12(17)8-9-4-3-7-14(9)13(18)10-5-1-2-6-11(10)15(19)20/h1-2,5-6,9H,3-4,7-8H2,(H,16,17).
What are the key properties of 2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(2-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-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).