(1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C15H16N2O5 — CID 67769397

IUPAC(1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(C[C@@H]1CN(C(=O)O)[C@@H]2C(=O)N[C@H]12)OCc1ccccc1
InChIInChI=1S/C15H16N2O5/c18-11(22-8-9-4-2-1-3-5-9)6-10-7-17(15(20)21)13-12(10)16-14(13)19/h1-5,10,12-13H,6-8H2,(H,16,19)(H,20,21)/t10-,12-,13+/m1/s1
InChIKeyXPFPMCVAXANYNJ-RTXFEEFZSA-N
MW304.30 g/mol
LogP0.60
Rot. Bonds4

About (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67769397) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67769397
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(C[C@@H]1CN(C(=O)O)[C@@H]2C(=O)N[C@H]12)OCc1ccccc1
InChIInChI=1S/C15H16N2O5/c18-11(22-8-9-4-2-1-3-5-9)6-10-7-17(15(20)21)13-12(10)16-14(13)19/h1-5,10,12-13H,6-8H2,(H,16,19)(H,20,21)/t10-,12-,13+/m1/s1
InChIKeyXPFPMCVAXANYNJ-RTXFEEFZSA-N
XLogP0.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837
(1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67770108
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
CID 146279077
6-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 174647596
benzyl 2-(2-pyrrolidin-1-ylcyclobutyl)acetate
CID 58062979
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate
CID 70455479
4-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 174621370
benzyl 2-[(2R)-1-cyclopentyl-3-oxopiperazin-2-yl]acetate
CID 42426678
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 155012287

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67769397) is (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(C[C@@H]1CN(C(=O)O)[C@@H]2C(=O)N[C@H]12)OCc1ccccc1.
What is the InChIKey of (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XPFPMCVAXANYNJ-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H16N2O5/c18-11(22-8-9-4-2-1-3-5-9)6-10-7-17(15(20)21)13-12(10)16-14(13)19/h1-5,10,12-13H,6-8H2,(H,16,19)(H,20,21)/t10-,12-,13+/m1/s1.
What are the key properties of (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67769397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).