benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate

C31H26N2O5 — CID 15858119

IUPACbenzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate
SMILESO=C(OCc1ccccc1)N(C(=O)OCc1ccccc1)[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H26N2O5/c34-29-28(27(25-17-9-3-10-18-25)32(29)26-19-11-4-12-20-26)33(30(35)37-21-23-13-5-1-6-14-23)31(36)38-22-24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28+/m1/s1
InChIKeyJPLHZMOJFIRXFN-IZLXSDGUSA-N
MW506.56 g/mol
LogP6.12
Rot. Bonds7

About benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate

benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate (PubChem CID 15858119) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate
PubChem CID15858119
Molecular FormulaC31H26N2O5
Molecular Weight506.56 g/mol
Exact Mass506.18
IUPAC Namebenzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate
SMILESO=C(OCc1ccccc1)N(C(=O)OCc1ccccc1)[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H26N2O5/c34-29-28(27(25-17-9-3-10-18-25)32(29)26-19-11-4-12-20-26)33(30(35)37-21-23-13-5-1-6-14-23)31(36)38-22-24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28+/m1/s1
InChIKeyJPLHZMOJFIRXFN-IZLXSDGUSA-N
XLogP6.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate?
The IUPAC name of benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate (CID 15858119) is benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate.
What is the SMILES notation for benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate?
The canonical SMILES for benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate is O=C(OCc1ccccc1)N(C(=O)OCc1ccccc1)[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate?
The InChIKey is JPLHZMOJFIRXFN-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H26N2O5/c34-29-28(27(25-17-9-3-10-18-25)32(29)26-19-11-4-12-20-26)33(30(35)37-21-23-13-5-1-6-14-23)31(36)38-22-24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28+/m1/s1.
What are the key properties of benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate?
benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate has a molecular weight of 506.56 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]-N-phenylmethoxycarbonylcarbamate is sourced from PubChem (CID 15858119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).