(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate

C21H29NO4 — CID 55573378

IUPAC(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate
SMILESCC1C(OC(=O)C2CCN(C(=O)c3ccoc3)CC2)CC2CC1C2(C)C
InChIInChI=1S/C21H29NO4/c1-13-17-10-16(21(17,2)3)11-18(13)26-20(24)14-4-7-22(8-5-14)19(23)15-6-9-25-12-15/h6,9,12-14,16-18H,4-5,7-8,10-11H2,1-3H3
InChIKeyRBASYXBSNPURJY-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.75
Rot. Bonds3

About (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate

(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate (PubChem CID 55573378) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate
PubChem CID55573378
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate
SMILESCC1C(OC(=O)C2CCN(C(=O)c3ccoc3)CC2)CC2CC1C2(C)C
InChIInChI=1S/C21H29NO4/c1-13-17-10-16(21(17,2)3)11-18(13)26-20(24)14-4-7-22(8-5-14)19(23)15-6-9-25-12-15/h6,9,12-14,16-18H,4-5,7-8,10-11H2,1-3H3
InChIKeyRBASYXBSNPURJY-UHFFFAOYSA-N
XLogP3.75
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-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 (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate (CID 55573378) is (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate is CC1C(OC(=O)C2CCN(C(=O)c3ccoc3)CC2)CC2CC1C2(C)C.
What is the InChIKey of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is RBASYXBSNPURJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-13-17-10-16(21(17,2)3)11-18(13)26-20(24)14-4-7-22(8-5-14)19(23)15-6-9-25-12-15/h6,9,12-14,16-18H,4-5,7-8,10-11H2,1-3H3.
What are the key properties of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate?
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 1-(furan-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55573378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).