2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate

C18H28N2O3 — CID 124857372

IUPAC2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate
SMILESCC1(C)[C@H]2CC=C(CCOC(=O)[C@H]3CCCN(C(N)=O)C3)[C@H]1C2
InChIInChI=1S/C18H28N2O3/c1-18(2)14-6-5-12(15(18)10-14)7-9-23-16(21)13-4-3-8-20(11-13)17(19)22/h5,13-15H,3-4,6-11H2,1-2H3,(H2,19,22)/t13-,14-,15+/m0/s1
InChIKeyCGDUYPOXNSGCRK-SOUVJXGZSA-N
MW320.43 g/mol
LogP2.70
Rot. Bonds4

About 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate

2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate (PubChem CID 124857372) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate.

Molecular Properties

Compound Name2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate
PubChem CID124857372
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate
SMILESCC1(C)[C@H]2CC=C(CCOC(=O)[C@H]3CCCN(C(N)=O)C3)[C@H]1C2
InChIInChI=1S/C18H28N2O3/c1-18(2)14-6-5-12(15(18)10-14)7-9-23-16(21)13-4-3-8-20(11-13)17(19)22/h5,13-15H,3-4,6-11H2,1-2H3,(H2,19,22)/t13-,14-,15+/m0/s1
InChIKeyCGDUYPOXNSGCRK-SOUVJXGZSA-N
XLogP2.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate?
The IUPAC name of 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate (CID 124857372) is 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate.
What is the SMILES notation for 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate?
The canonical SMILES for 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate is CC1(C)[C@H]2CC=C(CCOC(=O)[C@H]3CCCN(C(N)=O)C3)[C@H]1C2.
What is the InChIKey of 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate?
The InChIKey is CGDUYPOXNSGCRK-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2)14-6-5-12(15(18)10-14)7-9-23-16(21)13-4-3-8-20(11-13)17(19)22/h5,13-15H,3-4,6-11H2,1-2H3,(H2,19,22)/t13-,14-,15+/m0/s1.
What are the key properties of 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate?
2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl (3S)-1-carbamoylpiperidine-3-carboxylate is sourced from PubChem (CID 124857372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).