tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate

C29H32N2O5 — CID 101473640

IUPACtert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate
SMILESCOc1ccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2Cc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H32N2O5/c1-29(2,3)36-28(33)30-18-20-10-12-21(13-11-20)19-31-25(22-14-16-23(34-4)17-15-22)26(27(31)32)35-24-8-6-5-7-9-24/h5-17,25-26H,18-19H2,1-4H3,(H,30,33)/t25-,26+/m0/s1
InChIKeyQWMJFOUQWGVUPH-IZZNHLLZSA-N
MW488.58 g/mol
LogP5.25
Rot. Bonds8

About tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 101473640) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate
PubChem CID101473640
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Nametert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate
SMILESCOc1ccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2Cc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H32N2O5/c1-29(2,3)36-28(33)30-18-20-10-12-21(13-11-20)19-31-25(22-14-16-23(34-4)17-15-22)26(27(31)32)35-24-8-6-5-7-9-24/h5-17,25-26H,18-19H2,1-4H3,(H,30,33)/t25-,26+/m0/s1
InChIKeyQWMJFOUQWGVUPH-IZZNHLLZSA-N
XLogP5.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
CID 67612074
benzyl N-[(1R)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 10576904
benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 100979222
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
2-amino-N-[(4-methoxyphenyl)methyl]-2-phenylpropanamide
CID 62489084
(3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one
CID 101075426
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 19932459
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate (CID 101473640) is tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate is COc1ccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2Cc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate?
The InChIKey is QWMJFOUQWGVUPH-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-29(2,3)36-28(33)30-18-20-10-12-21(13-11-20)19-31-25(22-14-16-23(34-4)17-15-22)26(27(31)32)35-24-8-6-5-7-9-24/h5-17,25-26H,18-19H2,1-4H3,(H,30,33)/t25-,26+/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 488.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 101473640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).