methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate

C30H28N2O6 — CID 23643105

IUPACmethyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)[C@@]2(O[C@H]3CN(Cc4ccccc4)C(=O)[C@@H]2O3)[C@H]1c1ccccc1
InChIInChI=1S/C30H28N2O6/c1-36-28(34)23(17-20-11-5-2-6-12-20)32-25(22-15-9-4-10-16-22)30(29(32)35)26-27(33)31(19-24(37-26)38-30)18-21-13-7-3-8-14-21/h2-16,23-26H,17-19H2,1H3/t23?,24-,25+,26-,30+/m0/s1
InChIKeyFNXBTNAYEVMUAN-HPBWYRPCSA-N
MW512.56 g/mol
LogP2.88
Rot. Bonds7

About methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate

methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate (PubChem CID 23643105) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate
PubChem CID23643105
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Namemethyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)[C@@]2(O[C@H]3CN(Cc4ccccc4)C(=O)[C@@H]2O3)[C@H]1c1ccccc1
InChIInChI=1S/C30H28N2O6/c1-36-28(34)23(17-20-11-5-2-6-12-20)32-25(22-15-9-4-10-16-22)30(29(32)35)26-27(33)31(19-24(37-26)38-30)18-21-13-7-3-8-14-21/h2-16,23-26H,17-19H2,1H3/t23?,24-,25+,26-,30+/m0/s1
InChIKeyFNXBTNAYEVMUAN-HPBWYRPCSA-N
XLogP2.88
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate (CID 23643105) is methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1C(=O)[C@@]2(O[C@H]3CN(Cc4ccccc4)C(=O)[C@@H]2O3)[C@H]1c1ccccc1.
What is the InChIKey of methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate?
The InChIKey is FNXBTNAYEVMUAN-HPBWYRPCSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-36-28(34)23(17-20-11-5-2-6-12-20)32-25(22-15-9-4-10-16-22)30(29(32)35)26-27(33)31(19-24(37-26)38-30)18-21-13-7-3-8-14-21/h2-16,23-26H,17-19H2,1H3/t23?,24-,25+,26-,30+/m0/s1.
What are the key properties of methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate?
methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate has a molecular weight of 512.56 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate is sourced from PubChem (CID 23643105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).