2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid

C18H30N2O3 — CID 77164773

IUPAC2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid
SMILESC=CCCC1CCCN(C(=O)NC(C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C18H30N2O3/c1-2-3-8-14-9-7-12-20(13-14)18(23)19-16(17(21)22)15-10-5-4-6-11-15/h2,14-16H,1,3-13H2,(H,19,23)(H,21,22)
InChIKeyAAJUZOUJNQIQTK-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.41
Rot. Bonds6

About 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid

2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid (PubChem CID 77164773) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid
PubChem CID77164773
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid
SMILESC=CCCC1CCCN(C(=O)NC(C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C18H30N2O3/c1-2-3-8-14-9-7-12-20(13-14)18(23)19-16(17(21)22)15-10-5-4-6-11-15/h2,14-16H,1,3-13H2,(H,19,23)(H,21,22)
InChIKeyAAJUZOUJNQIQTK-UHFFFAOYSA-N
XLogP3.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid?
The IUPAC name of 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid (CID 77164773) is 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid is C=CCCC1CCCN(C(=O)NC(C(=O)O)C2CCCCC2)C1.
What is the InChIKey of 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid?
The InChIKey is AAJUZOUJNQIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-2-3-8-14-9-7-12-20(13-14)18(23)19-16(17(21)22)15-10-5-4-6-11-15/h2,14-16H,1,3-13H2,(H,19,23)(H,21,22).
What are the key properties of 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid?
2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid has a molecular weight of 322.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-but-3-enylpiperidine-1-carbonyl)amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 77164773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).