ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate

C33H34N2O6 — CID 46229033

IUPACethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-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(=O)[C@@H]2O3)CC1
InChIInChI=1S/C33H34N2O6/c1-2-39-32(38)25-18-20-34(21-19-25)30(36)28-29-31(37)35(22-33(40-28,41-29)26-16-10-5-11-17-26)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,25,27-29H,2,18-22H2,1H3/t28-,29-,33+/m1/s1
InChIKeyYNUVIYHFUADDPJ-JBKHTMJZSA-N
MW554.64 g/mol
LogP4.06
Rot. Bonds7

About ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate

ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate (PubChem CID 46229033) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
PubChem CID46229033
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Nameethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-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(=O)[C@@H]2O3)CC1
InChIInChI=1S/C33H34N2O6/c1-2-39-32(38)25-18-20-34(21-19-25)30(36)28-29-31(37)35(22-33(40-28,41-29)26-16-10-5-11-17-26)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,25,27-29H,2,18-22H2,1H3/t28-,29-,33+/m1/s1
InChIKeyYNUVIYHFUADDPJ-JBKHTMJZSA-N
XLogP4.06
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate (CID 46229033) is ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-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(=O)[C@@H]2O3)CC1.
What is the InChIKey of ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
The InChIKey is YNUVIYHFUADDPJ-JBKHTMJZSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-2-39-32(38)25-18-20-34(21-19-25)30(36)28-29-31(37)35(22-33(40-28,41-29)26-16-10-5-11-17-26)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,25,27-29H,2,18-22H2,1H3/t28-,29-,33+/m1/s1.
What are the key properties of ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate has a molecular weight of 554.64 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46229033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).