2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate

C23H30ClNO3 — CID 6735981

IUPAC2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC1(C)C2CC=C(CCOC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)C1C2
InChIInChI=1S/C23H30ClNO3/c1-22(2)18-4-3-16(20(22)15-18)9-14-28-21(26)25-12-10-23(27,11-13-25)17-5-7-19(24)8-6-17/h3,5-8,18,20,27H,4,9-15H2,1-2H3
InChIKeyUMAOGVWRVYBDLP-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.14
Rot. Bonds4

About 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate

2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 6735981) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID6735981
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC1(C)C2CC=C(CCOC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)C1C2
InChIInChI=1S/C23H30ClNO3/c1-22(2)18-4-3-16(20(22)15-18)9-14-28-21(26)25-12-10-23(27,11-13-25)17-5-7-19(24)8-6-17/h3,5-8,18,20,27H,4,9-15H2,1-2H3
InChIKeyUMAOGVWRVYBDLP-UHFFFAOYSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.14
H-Bond Donors ≤ 51
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 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate (CID 6735981) is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate is CC1(C)C2CC=C(CCOC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)C1C2.
What is the InChIKey of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is UMAOGVWRVYBDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-22(2)18-4-3-16(20(22)15-18)9-14-28-21(26)25-12-10-23(27,11-13-25)17-5-7-19(24)8-6-17/h3,5-8,18,20,27H,4,9-15H2,1-2H3.
What are the key properties of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate?
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 403.95 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 6735981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).