benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate

C32H26Cl2N2O4 — CID 57283102

IUPACbenzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate
SMILESO=C(OCc1ccccc1)C(c1ccc(OCc2ccccc2)cc1)N1C(=O)[C@H](/N=C(\Cl)c2ccccc2)[C@H]1Cl
InChIInChI=1S/C32H26Cl2N2O4/c33-29(25-14-8-3-9-15-25)35-27-30(34)36(31(27)37)28(32(38)40-21-23-12-6-2-7-13-23)24-16-18-26(19-17-24)39-20-22-10-4-1-5-11-22/h1-19,27-28,30H,20-21H2/b35-29-/t27-,28?,30+/m1/s1
InChIKeyRTYZTLVLXCDBSM-MDKZCCTCSA-N
MW573.48 g/mol
LogP6.51
Rot. Bonds10

About benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate

benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate (PubChem CID 57283102) has the molecular formula C32H26Cl2N2O4 and a molecular weight of 573.48 g/mol. Its IUPAC name is benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Namebenzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate
PubChem CID57283102
Molecular FormulaC32H26Cl2N2O4
Molecular Weight573.48 g/mol
Exact Mass572.13
IUPAC Namebenzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate
SMILESO=C(OCc1ccccc1)C(c1ccc(OCc2ccccc2)cc1)N1C(=O)[C@H](/N=C(\Cl)c2ccccc2)[C@H]1Cl
InChIInChI=1S/C32H26Cl2N2O4/c33-29(25-14-8-3-9-15-25)35-27-30(34)36(31(27)37)28(32(38)40-21-23-12-6-2-7-13-23)24-16-18-26(19-17-24)39-20-22-10-4-1-5-11-22/h1-19,27-28,30H,20-21H2/b35-29-/t27-,28?,30+/m1/s1
InChIKeyRTYZTLVLXCDBSM-MDKZCCTCSA-N
XLogP6.51
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate
CID 134920392
2-[4-(aminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 68551003
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
4-phenylmethoxybenzoic acid
CID 68896574
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303
N'-(2,2-diphenylacetyl)-4-phenylmethoxybenzohydrazide
CID 4933138
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
(3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one
CID 11200443
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate?
The IUPAC name of benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate (CID 57283102) is benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate.
What is the SMILES notation for benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate?
The canonical SMILES for benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate is O=C(OCc1ccccc1)C(c1ccc(OCc2ccccc2)cc1)N1C(=O)[C@H](/N=C(\Cl)c2ccccc2)[C@H]1Cl.
What is the InChIKey of benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate?
The InChIKey is RTYZTLVLXCDBSM-MDKZCCTCSA-N. The full InChI is InChI=1S/C32H26Cl2N2O4/c33-29(25-14-8-3-9-15-25)35-27-30(34)36(31(27)37)28(32(38)40-21-23-12-6-2-7-13-23)24-16-18-26(19-17-24)39-20-22-10-4-1-5-11-22/h1-19,27-28,30H,20-21H2/b35-29-/t27-,28?,30+/m1/s1.
What are the key properties of benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate?
benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate has a molecular weight of 573.48 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R,3S)-2-chloro-3-[[chloro(phenyl)methylidene]amino]-4-oxoazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 57283102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).