1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C15H20N2O4 — CID 106983105

IUPAC1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H20N2O4/c1-10(2)15(14(18)19)7-8-16(9-15)13-11(3)5-4-6-12(13)17(20)21/h4-6,10H,7-9H2,1-3H3,(H,18,19)
InChIKeyDUVNHYITPQMZKY-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.84
Rot. Bonds4

About 1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106983105) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106983105
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H20N2O4/c1-10(2)15(14(18)19)7-8-16(9-15)13-11(3)5-4-6-12(13)17(20)21/h4-6,10H,7-9H2,1-3H3,(H,18,19)
InChIKeyDUVNHYITPQMZKY-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-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982982
1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982986
1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983125
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122
1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627908
2-methyl-4-(2-methyl-6-nitrophenyl)-2-phenylmorpholine
CID 133379665
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
(3R)-1-(2-methyl-6-nitrophenyl)piperidin-3-amine
CID 102986574
3-methyl-1-(2-methyl-6-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117013204
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
1-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]ethanamine
CID 115553962
1-(6-ethyl-2-methylpyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983097

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106983105) is 1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1cccc([N+](=O)[O-])c1N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is DUVNHYITPQMZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)15(14(18)19)7-8-16(9-15)13-11(3)5-4-6-12(13)17(20)21/h4-6,10H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(2-methyl-6-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-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).