[(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate

C21H31NO2 — CID 71244251

IUPAC[(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate
SMILESC[C@@H](OC(=O)C1(c2ccccc2)CCCCCC1)C1CCNCC1
InChIInChI=1S/C21H31NO2/c1-17(18-11-15-22-16-12-18)24-20(23)21(13-7-2-3-8-14-21)19-9-5-4-6-10-19/h4-6,9-10,17-18,22H,2-3,7-8,11-16H2,1H3/t17-/m1/s1
InChIKeyHAYSZPFFEDAIRJ-QGZVFWFLSA-N
MW329.48 g/mol
LogP4.21
Rot. Bonds4

About [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate

[(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 71244251) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate
PubChem CID71244251
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name[(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate
SMILESC[C@@H](OC(=O)C1(c2ccccc2)CCCCCC1)C1CCNCC1
InChIInChI=1S/C21H31NO2/c1-17(18-11-15-22-16-12-18)24-20(23)21(13-7-2-3-8-14-21)19-9-5-4-6-10-19/h4-6,9-10,17-18,22H,2-3,7-8,11-16H2,1H3/t17-/m1/s1
InChIKeyHAYSZPFFEDAIRJ-QGZVFWFLSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-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 [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate (CID 71244251) is [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate is C[C@@H](OC(=O)C1(c2ccccc2)CCCCCC1)C1CCNCC1.
What is the InChIKey of [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is HAYSZPFFEDAIRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31NO2/c1-17(18-11-15-22-16-12-18)24-20(23)21(13-7-2-3-8-14-21)19-9-5-4-6-10-19/h4-6,9-10,17-18,22H,2-3,7-8,11-16H2,1H3/t17-/m1/s1.
What are the key properties of [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate?
[(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 71244251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).