2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate

C18H19NO7 — CID 10498790

IUPAC2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO7/c1-24-16(21)13-11-8-12(20)19(11)15(14(13)17(22)25-2)18(23)26-9-10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3/t11-,13+,14+,15+/m0/s1
InChIKeySMZJUDJZMABVBN-ZGKBOVNRSA-N
MW361.35 g/mol
LogP0.29
Rot. Bonds5

About 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate

2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate (PubChem CID 10498790) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate
PubChem CID10498790
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO7/c1-24-16(21)13-11-8-12(20)19(11)15(14(13)17(22)25-2)18(23)26-9-10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3/t11-,13+,14+,15+/m0/s1
InChIKeySMZJUDJZMABVBN-ZGKBOVNRSA-N
XLogP0.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-tert-butyl (2R,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1,2-dicarboxylate
CID 101791150
methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate
CID 24746246
1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate
CID 71518132
ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 102364697
methyl (1R,4R,5R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
CID 134939408
methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
CID 134939409
1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 135023763
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 135024355
1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 135024356
1-O-tert-butyl 2-O-methyl (2S,4R)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 135024357
1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 135026140
Benzyl 3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12804725

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate?
The IUPAC name of 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate (CID 10498790) is 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate?
The InChIKey is SMZJUDJZMABVBN-ZGKBOVNRSA-N. The full InChI is InChI=1S/C18H19NO7/c1-24-16(21)13-11-8-12(20)19(11)15(14(13)17(22)25-2)18(23)26-9-10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3/t11-,13+,14+,15+/m0/s1.
What are the key properties of 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate?
2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate has a molecular weight of 361.35 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate is sourced from PubChem (CID 10498790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).