2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid

C14H16N2O5 — CID 65460813

IUPAC2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C14H16N2O5/c1-9-4-5-12(16(20)21)11(7-9)14(19)15-6-2-3-10(15)8-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyUNGJXHBQSFRMHX-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.98
Rot. Bonds4

About 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 65460813) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID65460813
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C14H16N2O5/c1-9-4-5-12(16(20)21)11(7-9)14(19)15-6-2-3-10(15)8-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyUNGJXHBQSFRMHX-UHFFFAOYSA-N
XLogP1.98
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.98
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-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79538782
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 129366358
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65462245
2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 61011217
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
CID 115642385

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid (CID 65460813) is 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid is Cc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2CC(=O)O)c1.
What is the InChIKey of 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is UNGJXHBQSFRMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-4-5-12(16(20)21)11(7-9)14(19)15-6-2-3-10(15)8-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 292.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 65460813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).