(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H22N2O4 — CID 104962133

IUPAC(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)N1CCC(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C15H22N2O4/c1-10(18)17-8-6-11(7-9-17)16-14(19)12-4-2-3-5-13(12)15(20)21/h2-3,11-13H,4-9H2,1H3,(H,16,19)(H,20,21)/t12-,13+/m1/s1
InChIKeyXVSPDQZCRYCGLE-OLZOCXBDSA-N
MW294.35 g/mol
LogP0.78
Rot. Bonds3

About (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962133) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962133
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)N1CCC(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C15H22N2O4/c1-10(18)17-8-6-11(7-9-17)16-14(19)12-4-2-3-5-13(12)15(20)21/h2-3,11-13H,4-9H2,1H3,(H,16,19)(H,20,21)/t12-,13+/m1/s1
InChIKeyXVSPDQZCRYCGLE-OLZOCXBDSA-N
XLogP0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962133) is (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(=O)N1CCC(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1.
What is the InChIKey of (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XVSPDQZCRYCGLE-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(18)17-8-6-11(7-9-17)16-14(19)12-4-2-3-5-13(12)15(20)21/h2-3,11-13H,4-9H2,1H3,(H,16,19)(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).