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

C19H22N2O6 — CID 66870233

IUPACbenzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESC=CCOC(=O)CON1C(=O)N2C[C@@H]1CC[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O6/c1-2-10-25-17(22)13-27-21-15-8-9-16(20(11-15)19(21)24)18(23)26-12-14-6-4-3-5-7-14/h2-7,15-16H,1,8-13H2/t15-,16+/m0/s1
InChIKeyZBNDWHXAGLKSPK-JKSUJKDBSA-N
MW374.39 g/mol
LogP1.66
Rot. Bonds8

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

benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 66870233) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID66870233
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namebenzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESC=CCOC(=O)CON1C(=O)N2C[C@@H]1CC[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O6/c1-2-10-25-17(22)13-27-21-15-8-9-16(20(11-15)19(21)24)18(23)26-12-14-6-4-3-5-7-14/h2-7,15-16H,1,8-13H2/t15-,16+/m0/s1
InChIKeyZBNDWHXAGLKSPK-JKSUJKDBSA-N
XLogP1.66
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 66965674
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66871197
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
benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 145446552
(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158113757
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]benzamide
CID 170348807
tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67980146
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 66870233) is benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is C=CCOC(=O)CON1C(=O)N2C[C@@H]1CC[C@@H]2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ZBNDWHXAGLKSPK-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-2-10-25-17(22)13-27-21-15-8-9-16(20(11-15)19(21)24)18(23)26-12-14-6-4-3-5-7-14/h2-7,15-16H,1,8-13H2/t15-,16+/m0/s1.
What are the key properties of benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 66870233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).