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

C27H31N3O6 — CID 46229196

IUPACethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2O[C@@H]3O[C@H]2C(=O)N(Cc2ccccc2)[C@H]3Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O6/c1-2-34-27(33)29-15-13-28(14-16-29)24(31)22-23-25(32)30(18-20-11-7-4-8-12-20)21(26(35-22)36-23)17-19-9-5-3-6-10-19/h3-12,21-23,26H,2,13-18H2,1H3/t21-,22+,23+,26+/m0/s1
InChIKeyVVSYAWMPLVFJNL-NZCWTCFWSA-N
MW493.56 g/mol
LogP2.05
Rot. Bonds6

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

ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate (PubChem CID 46229196) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
PubChem CID46229196
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Nameethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2O[C@@H]3O[C@H]2C(=O)N(Cc2ccccc2)[C@H]3Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O6/c1-2-34-27(33)29-15-13-28(14-16-29)24(31)22-23-25(32)30(18-20-11-7-4-8-12-20)21(26(35-22)36-23)17-19-9-5-3-6-10-19/h3-12,21-23,26H,2,13-18H2,1H3/t21-,22+,23+,26+/m0/s1
InChIKeyVVSYAWMPLVFJNL-NZCWTCFWSA-N
XLogP2.05
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate (CID 46229196) is ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2O[C@@H]3O[C@H]2C(=O)N(Cc2ccccc2)[C@H]3Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is VVSYAWMPLVFJNL-NZCWTCFWSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-2-34-27(33)29-15-13-28(14-16-29)24(31)22-23-25(32)30(18-20-11-7-4-8-12-20)21(26(35-22)36-23)17-19-9-5-3-6-10-19/h3-12,21-23,26H,2,13-18H2,1H3/t21-,22+,23+,26+/m0/s1.
What are the key properties of ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 46229196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).