1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid

C17H22N2O4 — CID 122013875

IUPAC1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESC=CCOc1ccc(CNC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H22N2O4/c1-2-10-23-15-7-5-13(6-8-15)11-18-17(22)19-9-3-4-14(12-19)16(20)21/h2,5-8,14H,1,3-4,9-12H2,(H,18,22)(H,20,21)
InChIKeyXTAANMLBJYPBBG-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.26
Rot. Bonds6

About 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid

1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122013875) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122013875
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESC=CCOc1ccc(CNC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H22N2O4/c1-2-10-23-15-7-5-13(6-8-15)11-18-17(22)19-9-3-4-14(12-19)16(20)21/h2,5-8,14H,1,3-4,9-12H2,(H,18,22)(H,20,21)
InChIKeyXTAANMLBJYPBBG-UHFFFAOYSA-N
XLogP2.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic 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

1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
(3S)-1-[(6-methoxy-3-pyridinyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81119248
(3R)-N-[(4-methoxyphenyl)methyl]-3-(2-phenylacetyl)piperidine-1-carboxamide
CID 95710656
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-[[4-(2-cyanophenyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122008904
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
1-[(3-methyl-4-phenylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122010900
1-N-benzyl-3-N-(cyclohexylmethyl)piperidine-1,3-dicarboxamide
CID 43815765
1-(cyclohexylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 43371699
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570

Frequently Asked Questions

What is the IUPAC name of 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 122013875) is 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid is C=CCOc1ccc(CNC(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is XTAANMLBJYPBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-10-23-15-7-5-13(6-8-15)11-18-17(22)19-9-3-4-14(12-19)16(20)21/h2,5-8,14H,1,3-4,9-12H2,(H,18,22)(H,20,21).
What are the key properties of 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122013875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).