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

C28H32N2O6 — CID 46229184

IUPACethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2O[C@@H]3O[C@H]2C(=O)N(Cc2ccccc2)[C@H]3Cc2ccccc2)CC1
InChIInChI=1S/C28H32N2O6/c1-2-34-27(33)21-13-15-29(16-14-21)25(31)23-24-26(32)30(18-20-11-7-4-8-12-20)22(28(35-23)36-24)17-19-9-5-3-6-10-19/h3-12,21-24,28H,2,13-18H2,1H3/t22-,23+,24+,28+/m0/s1
InChIKeyZFFVNMLSCCACSR-GOIZPCHYSA-N
MW492.57 g/mol
LogP2.55
Rot. Bonds7

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

ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate (PubChem CID 46229184) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
PubChem CID46229184
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Nameethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2O[C@@H]3O[C@H]2C(=O)N(Cc2ccccc2)[C@H]3Cc2ccccc2)CC1
InChIInChI=1S/C28H32N2O6/c1-2-34-27(33)21-13-15-29(16-14-21)25(31)23-24-26(32)30(18-20-11-7-4-8-12-20)22(28(35-23)36-24)17-19-9-5-3-6-10-19/h3-12,21-24,28H,2,13-18H2,1H3/t22-,23+,24+,28+/m0/s1
InChIKeyZFFVNMLSCCACSR-GOIZPCHYSA-N
XLogP2.55
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-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,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate (CID 46229184) is ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H]2O[C@@H]3O[C@H]2C(=O)N(Cc2ccccc2)[C@H]3Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
The InChIKey is ZFFVNMLSCCACSR-GOIZPCHYSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-2-34-27(33)21-13-15-29(16-14-21)25(31)23-24-26(32)30(18-20-11-7-4-8-12-20)22(28(35-23)36-24)17-19-9-5-3-6-10-19/h3-12,21-24,28H,2,13-18H2,1H3/t22-,23+,24+,28+/m0/s1.
What are the key properties of ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46229184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).