2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid

C13H16N2O4 — CID 84747846

IUPAC2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
SMILESO=C(O)C(c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C13H16N2O4/c16-13(17)12(14-7-2-1-3-8-14)10-5-4-6-11(9-10)15(18)19/h4-6,9,12H,1-3,7-8H2,(H,16,17)
InChIKeyCVAGYVOMOCRPOW-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.21
Rot. Bonds4

About 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid

2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid (PubChem CID 84747846) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
PubChem CID84747846
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
SMILESO=C(O)C(c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C13H16N2O4/c16-13(17)12(14-7-2-1-3-8-14)10-5-4-6-11(9-10)15(18)19/h4-6,9,12H,1-3,7-8H2,(H,16,17)
InChIKeyCVAGYVOMOCRPOW-UHFFFAOYSA-N
XLogP2.21
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.21
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'}

Analyze 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
N-benzhydryl-2-(3-nitrophenyl)-2-pyrrolidin-1-ylacetamide
CID 45146535
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
(2R)-N-(2,6-dimethylphenyl)-2-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 1230131
3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 171979648
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
(2R)-N-benzhydryl-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 27877890
2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid
CID 154154431
2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid
CID 79980420
(2S)-N-(2-methylphenyl)-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 7317186
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid?
The IUPAC name of 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid (CID 84747846) is 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid.
What is the SMILES notation for 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid?
The canonical SMILES for 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid is O=C(O)C(c1cccc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid?
The InChIKey is CVAGYVOMOCRPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(17)12(14-7-2-1-3-8-14)10-5-4-6-11(9-10)15(18)19/h4-6,9,12H,1-3,7-8H2,(H,16,17).
What are the key properties of 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid?
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid has a molecular weight of 264.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid is sourced from PubChem (CID 84747846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).