benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate

C31H34ClNO6 — CID 70356313

IUPACbenzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2C(=O)[C@H](C(C)OC(=O)OCc3ccccc3)[C@H]2C(C)CCl)cc1
InChIInChI=1S/C31H34ClNO6/c1-20(18-32)28-27(21(2)39-31(35)38-19-22-8-6-5-7-9-22)30(34)33(28)29(23-10-14-25(36-3)15-11-23)24-12-16-26(37-4)17-13-24/h5-17,20-21,27-29H,18-19H2,1-4H3/t20?,21?,27-,28-/m1/s1
InChIKeyLPBBVZBJLXVGKR-BIGLUGCYSA-N
MW552.07 g/mol
LogP6.24
Rot. Bonds11

About benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate

benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate (PubChem CID 70356313) has the molecular formula C31H34ClNO6 and a molecular weight of 552.07 g/mol. Its IUPAC name is benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate.

Molecular Properties

Compound Namebenzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
PubChem CID70356313
Molecular FormulaC31H34ClNO6
Molecular Weight552.07 g/mol
Exact Mass551.21
IUPAC Namebenzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2C(=O)[C@H](C(C)OC(=O)OCc3ccccc3)[C@H]2C(C)CCl)cc1
InChIInChI=1S/C31H34ClNO6/c1-20(18-32)28-27(21(2)39-31(35)38-19-22-8-6-5-7-9-22)30(34)33(28)29(23-10-14-25(36-3)15-11-23)24-12-16-26(37-4)17-13-24/h5-17,20-21,27-29H,18-19H2,1-4H3/t20?,21?,27-,28-/m1/s1
InChIKeyLPBBVZBJLXVGKR-BIGLUGCYSA-N
XLogP6.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-[(Z)-1-dimethylsilyloxy-4,4-dimethylpent-2-en-3-yl]-4-oxoazetidin-3-yl]ethyl carbonate
CID 173345580
benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
CID 67796524
benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
CID 173413439
[(1R)-1-[(2S,3S)-2-(1-benzhydrylsilyloxyprop-1-enyl)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxoazetidin-3-yl]ethyl] benzyl carbonate
CID 154478941
benzyl [(1R)-1-[(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-oxo-4-(2,2,5-trimethyl-5-silyloxyhex-3-en-3-yl)azetidin-3-yl]ethyl] carbonate
CID 154317029
tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
CID 139757968
1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
CID 88721958
benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate
CID 70460094
(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259058
(2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259078
benzyl 1-[2-(1-hydroxy-2-methyl-3-phenylbutan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
CID 74001429
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate?
The IUPAC name of benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate (CID 70356313) is benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate.
What is the SMILES notation for benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate?
The canonical SMILES for benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate is COc1ccc(C(c2ccc(OC)cc2)N2C(=O)[C@H](C(C)OC(=O)OCc3ccccc3)[C@H]2C(C)CCl)cc1.
What is the InChIKey of benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate?
The InChIKey is LPBBVZBJLXVGKR-BIGLUGCYSA-N. The full InChI is InChI=1S/C31H34ClNO6/c1-20(18-32)28-27(21(2)39-31(35)38-19-22-8-6-5-7-9-22)30(34)33(28)29(23-10-14-25(36-3)15-11-23)24-12-16-26(37-4)17-13-24/h5-17,20-21,27-29H,18-19H2,1-4H3/t20?,21?,27-,28-/m1/s1.
What are the key properties of benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate?
benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate has a molecular weight of 552.07 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate is sourced from PubChem (CID 70356313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).