tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate

C31H34N2O5 — CID 10481593

IUPACtert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate
SMILESCC[C@@]1(Cc2ccccc2)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H34N2O5/c1-5-31(20-22-12-8-6-9-13-22)27(35)33(29(36)32-21-23-14-10-7-11-15-23)28(31)37-25-18-16-24(17-19-25)26(34)38-30(2,3)4/h6-19,28H,5,20-21H2,1-4H3,(H,32,36)/t28-,31+/m0/s1
InChIKeyLNZMKXVXJHNYTK-QCENPCRXSA-N
MW514.62 g/mol
LogP5.74
Rot. Bonds8

About tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate

tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate (PubChem CID 10481593) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate
PubChem CID10481593
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Nametert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate
SMILESCC[C@@]1(Cc2ccccc2)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H34N2O5/c1-5-31(20-22-12-8-6-9-13-22)27(35)33(29(36)32-21-23-14-10-7-11-15-23)28(31)37-25-18-16-24(17-19-25)26(34)38-30(2,3)4/h6-19,28H,5,20-21H2,1-4H3,(H,32,36)/t28-,31+/m0/s1
InChIKeyLNZMKXVXJHNYTK-QCENPCRXSA-N
XLogP5.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate (CID 10481593) is tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate is CC[C@@]1(Cc2ccccc2)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate?
The InChIKey is LNZMKXVXJHNYTK-QCENPCRXSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-5-31(20-22-12-8-6-9-13-22)27(35)33(29(36)32-21-23-14-10-7-11-15-23)28(31)37-25-18-16-24(17-19-25)26(34)38-30(2,3)4/h6-19,28H,5,20-21H2,1-4H3,(H,32,36)/t28-,31+/m0/s1.
What are the key properties of tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate?
tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate has a molecular weight of 514.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate is sourced from PubChem (CID 10481593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).