3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid

C20H27NO3 — CID 173102704

IUPAC3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid
SMILESO=C(O)C(C(=O)N1CCCCC1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C20H27NO3/c22-18(21-14-8-3-9-15-21)17(19(23)24)20(12-6-2-7-13-20)16-10-4-1-5-11-16/h1,4-5,10-11,17H,2-3,6-9,12-15H2,(H,23,24)
InChIKeyJKNQQIVHHUYEIO-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.60
Rot. Bonds4

About 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid

3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid (PubChem CID 173102704) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid
PubChem CID173102704
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid
SMILESO=C(O)C(C(=O)N1CCCCC1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C20H27NO3/c22-18(21-14-8-3-9-15-21)17(19(23)24)20(12-6-2-7-13-20)16-10-4-1-5-11-16/h1,4-5,10-11,17H,2-3,6-9,12-15H2,(H,23,24)
InChIKeyJKNQQIVHHUYEIO-UHFFFAOYSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid?
The IUPAC name of 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid (CID 173102704) is 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid.
What is the SMILES notation for 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid?
The canonical SMILES for 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid is O=C(O)C(C(=O)N1CCCCC1)C1(c2ccccc2)CCCCC1.
What is the InChIKey of 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid?
The InChIKey is JKNQQIVHHUYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c22-18(21-14-8-3-9-15-21)17(19(23)24)20(12-6-2-7-13-20)16-10-4-1-5-11-16/h1,4-5,10-11,17H,2-3,6-9,12-15H2,(H,23,24).
What are the key properties of 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid?
3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid has a molecular weight of 329.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(1-phenylcyclohexyl)-3-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 173102704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).