benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C21H20N2O4 — CID 66871197

IUPACbenzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC[C@@H]2CN1C(=O)N2C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O4/c24-19(16-9-5-2-6-10-16)23-17-11-12-18(22(13-17)21(23)26)20(25)27-14-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2/t17-,18?/m1/s1
InChIKeyBVYCHIYHVYRUQU-QNSVNVJESA-N
MW364.40 g/mol
LogP2.84
Rot. Bonds4

About benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 66871197) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID66871197
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namebenzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC[C@@H]2CN1C(=O)N2C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O4/c24-19(16-9-5-2-6-10-16)23-17-11-12-18(22(13-17)21(23)26)20(25)27-14-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2/t17-,18?/m1/s1
InChIKeyBVYCHIYHVYRUQU-QNSVNVJESA-N
XLogP2.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66870233
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 102036672
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101425817
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 66871197) is benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is O=C(OCc1ccccc1)C1CC[C@@H]2CN1C(=O)N2C(=O)c1ccccc1.
What is the InChIKey of benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is BVYCHIYHVYRUQU-QNSVNVJESA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19(16-9-5-2-6-10-16)23-17-11-12-18(22(13-17)21(23)26)20(25)27-14-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2/t17-,18?/m1/s1.
What are the key properties of benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 66871197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).