2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid

C14H18N2O4 — CID 84747091

IUPAC2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N1CCCC1
InChIInChI=1S/C14H18N2O4/c1-14(13(17)18,15-8-2-3-9-15)10-11-4-6-12(7-5-11)16(19)20/h4-7H,2-3,8-10H2,1H3,(H,17,18)
InChIKeyUTWJBVNNYBZJGH-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.08
Rot. Bonds5

About 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid

2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 84747091) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID84747091
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N1CCCC1
InChIInChI=1S/C14H18N2O4/c1-14(13(17)18,15-8-2-3-9-15)10-11-4-6-12(7-5-11)16(19)20/h4-7H,2-3,8-10H2,1H3,(H,17,18)
InChIKeyUTWJBVNNYBZJGH-UHFFFAOYSA-N
XLogP2.08
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.08
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-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747123
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
2-methyl-3-phenyl-2-piperazin-1-ylpropanoic acid
CID 82239792
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
CID 62819150
2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
CID 150810967
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid (CID 84747091) is 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid is CC(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N1CCCC1.
What is the InChIKey of 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is UTWJBVNNYBZJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(13(17)18,15-8-2-3-9-15)10-11-4-6-12(7-5-11)16(19)20/h4-7H,2-3,8-10H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid?
2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 84747091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).