benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate

C30H34N2O4 — CID 100979222

IUPACbenzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@H]([C@H](NC(=O)OCc3ccccc3)C(C)(C)C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H34N2O4/c1-30(2,3)27(31-29(34)36-20-22-11-7-5-8-12-22)25-26(23-13-9-6-10-14-23)32(28(25)33)19-21-15-17-24(35-4)18-16-21/h5-18,25-27H,19-20H2,1-4H3,(H,31,34)/t25-,26+,27-/m0/s1
InChIKeyQLZTYTNSNJWCBX-VJGNERBWSA-N
MW486.61 g/mol
LogP5.74
Rot. Bonds8

About benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate

benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 100979222) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
PubChem CID100979222
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Namebenzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@H]([C@H](NC(=O)OCc3ccccc3)C(C)(C)C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H34N2O4/c1-30(2,3)27(31-29(34)36-20-22-11-7-5-8-12-22)25-26(23-13-9-6-10-14-23)32(28(25)33)19-21-15-17-24(35-4)18-16-21/h5-18,25-27H,19-20H2,1-4H3,(H,31,34)/t25-,26+,27-/m0/s1
InChIKeyQLZTYTNSNJWCBX-VJGNERBWSA-N
XLogP5.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(1R)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 10576904
benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate
CID 102237512
benzyl N-[(1S)-1-[(2R,3S)-1-benzyl-2-(4-chlorophenyl)-4-oxoazetidin-3-yl]ethyl]carbamate
CID 10906455
benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 102093607
benzyl N-[(1S)-1-[(2S,3R)-1-benzyl-2-(furan-2-yl)-4-oxoazetidin-3-yl]-2-methylpropyl]carbamate
CID 10884533
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
benzyl N-[1-[1-benzyl-2-(furan-2-yl)-4-oxoazetidin-3-yl]ethyl]carbamate
CID 4866646
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate
CID 101473640
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate (CID 100979222) is benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate is COc1ccc(CN2C(=O)[C@H]([C@H](NC(=O)OCc3ccccc3)C(C)(C)C)[C@H]2c2ccccc2)cc1.
What is the InChIKey of benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is QLZTYTNSNJWCBX-VJGNERBWSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-30(2,3)27(31-29(34)36-20-22-11-7-5-8-12-22)25-26(23-13-9-6-10-14-23)32(28(25)33)19-21-15-17-24(35-4)18-16-21/h5-18,25-27H,19-20H2,1-4H3,(H,31,34)/t25-,26+,27-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate?
benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 100979222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).