benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate

C31H30N2O8 — CID 67798603

IUPACbenzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H]2/C(=C/C(=O)OCc2ccccc2)CN3OC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C31H30N2O8/c1-37-25-14-13-23(15-26(25)38-2)17-32-28-24(16-27(34)39-19-21-9-5-3-6-10-21)18-33(29(28)30(32)35)41-31(36)40-20-22-11-7-4-8-12-22/h3-16,28-29H,17-20H2,1-2H3/b24-16+/t28-,29+/m1/s1
InChIKeyZWCFLSJVCHKGAS-IXUQYHQOSA-N
MW558.59 g/mol
LogP4.04
Rot. Bonds10

About benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate

benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate (PubChem CID 67798603) has the molecular formula C31H30N2O8 and a molecular weight of 558.59 g/mol. Its IUPAC name is benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate.

Molecular Properties

Compound Namebenzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate
PubChem CID67798603
Molecular FormulaC31H30N2O8
Molecular Weight558.59 g/mol
Exact Mass558.20
IUPAC Namebenzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H]2/C(=C/C(=O)OCc2ccccc2)CN3OC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C31H30N2O8/c1-37-25-14-13-23(15-26(25)38-2)17-32-28-24(16-27(34)39-19-21-9-5-3-6-10-21)18-33(29(28)30(32)35)41-31(36)40-20-22-11-7-4-8-12-22/h3-16,28-29H,17-20H2,1-2H3/b24-16+/t28-,29+/m1/s1
InChIKeyZWCFLSJVCHKGAS-IXUQYHQOSA-N
XLogP4.04
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate with MolForge

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Related Compounds

(1S,4E,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67769500
(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57233301
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
(3R,4R)-3-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)azetidin-2-one
CID 124503237
3-amino-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 102536846
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 163648230
3-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 3769250
(3S,4R)-3-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)azetidin-2-one
CID 124503191
(3R,4R)-3-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)azetidin-2-one
CID 124503193
(3R,4R)-3-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-(5-methylfuran-2-yl)azetidin-2-one
CID 124503214

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate?
The IUPAC name of benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate (CID 67798603) is benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate.
What is the SMILES notation for benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate?
The canonical SMILES for benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate is COc1ccc(CN2C(=O)[C@@H]3[C@H]2/C(=C/C(=O)OCc2ccccc2)CN3OC(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate?
The InChIKey is ZWCFLSJVCHKGAS-IXUQYHQOSA-N. The full InChI is InChI=1S/C31H30N2O8/c1-37-25-14-13-23(15-26(25)38-2)17-32-28-24(16-27(34)39-19-21-9-5-3-6-10-21)18-33(29(28)30(32)35)41-31(36)40-20-22-11-7-4-8-12-22/h3-16,28-29H,17-20H2,1-2H3/b24-16+/t28-,29+/m1/s1.
What are the key properties of benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate?
benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate has a molecular weight of 558.59 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate is sourced from PubChem (CID 67798603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).