benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H22N2O3 — CID 134926430

IUPACbenzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](N)[C@H]2CC1
InChIInChI=1S/C22H22N2O3/c1-14-12-13-17-18(23)21(25)24(17)19(14)22(26)27-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,20H,12-13,23H2,1H3/t17-,18-/m1/s1
InChIKeyRVXKHLNOQBVORZ-QZTJIDSGSA-N
MW362.43 g/mol
LogP2.93
Rot. Bonds4

About benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 134926430) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID134926430
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namebenzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](N)[C@H]2CC1
InChIInChI=1S/C22H22N2O3/c1-14-12-13-17-18(23)21(25)24(17)19(14)22(26)27-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,20H,12-13,23H2,1H3/t17-,18-/m1/s1
InChIKeyRVXKHLNOQBVORZ-QZTJIDSGSA-N
XLogP2.93
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 134926430) is benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](N)[C@H]2CC1.
What is the InChIKey of benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is RVXKHLNOQBVORZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14-12-13-17-18(23)21(25)24(17)19(14)22(26)27-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,20H,12-13,23H2,1H3/t17-,18-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 134926430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).