1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C15H20N2O4 — CID 106982986

IUPAC1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)(C(C)C)C2)c1
InChIInChI=1S/C15H20N2O4/c1-10(2)15(14(18)19)6-7-16(9-15)13-8-11(3)4-5-12(13)17(20)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyFDOHOGKNUFISTA-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.84
Rot. Bonds4

About 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982986) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982986
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)(C(C)C)C2)c1
InChIInChI=1S/C15H20N2O4/c1-10(2)15(14(18)19)6-7-16(9-15)13-8-11(3)4-5-12(13)17(20)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyFDOHOGKNUFISTA-UHFFFAOYSA-N
XLogP2.84
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.84
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-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983105
1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982982
1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983125
1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65341905
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333
1-(5-methyl-2-nitrophenyl)piperidin-4-amine
CID 71063718
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
1-(5-fluoro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147525
1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982996
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
1-[(3-methylphenyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982829
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982986) is 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)(C(C)C)C2)c1.
What is the InChIKey of 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FDOHOGKNUFISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)15(14(18)19)6-7-16(9-15)13-8-11(3)4-5-12(13)17(20)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).