ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate

C33H36N2O5 — CID 46229244

IUPACethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2O[C@@]3(c4ccccc4)CN(C(c4ccccc4)c4ccccc4)C[C@@H]2O3)CC1
InChIInChI=1S/C33H36N2O5/c1-2-38-32(37)26-18-20-34(21-19-26)31(36)30-28-22-35(23-33(39-28,40-30)27-16-10-5-11-17-27)29(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-17,26,28-30H,2,18-23H2,1H3/t28-,30+,33+/m0/s1
InChIKeyJCEOBLCXVMDISM-CYAJSLOXSA-N
MW540.66 g/mol
LogP4.53
Rot. Bonds7

About ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate

ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate (PubChem CID 46229244) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
PubChem CID46229244
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Nameethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2O[C@@]3(c4ccccc4)CN(C(c4ccccc4)c4ccccc4)C[C@@H]2O3)CC1
InChIInChI=1S/C33H36N2O5/c1-2-38-32(37)26-18-20-34(21-19-26)31(36)30-28-22-35(23-33(39-28,40-30)27-16-10-5-11-17-27)29(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-17,26,28-30H,2,18-23H2,1H3/t28-,30+,33+/m0/s1
InChIKeyJCEOBLCXVMDISM-CYAJSLOXSA-N
XLogP4.53
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-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 ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate (CID 46229244) is ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H]2O[C@@]3(c4ccccc4)CN(C(c4ccccc4)c4ccccc4)C[C@@H]2O3)CC1.
What is the InChIKey of ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
The InChIKey is JCEOBLCXVMDISM-CYAJSLOXSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-2-38-32(37)26-18-20-34(21-19-26)31(36)30-28-22-35(23-33(39-28,40-30)27-16-10-5-11-17-27)29(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-17,26,28-30H,2,18-23H2,1H3/t28-,30+,33+/m0/s1.
What are the key properties of ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46229244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).