benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H21NO4 — CID 70507453

IUPACbenzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1C(O)[C@@H]2CC(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-13-18(22-16(19(13)24)12-17(22)23)21(25)26-20(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18-20,24H,12H2,1H3/t13?,16-,18?,19?/m0/s1
InChIKeySNGYEBVIVPEZPH-QEDFXYJMSA-N
MW351.40 g/mol
LogP2.30
Rot. Bonds4

About benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70507453) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70507453
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namebenzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1C(O)[C@@H]2CC(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-13-18(22-16(19(13)24)12-17(22)23)21(25)26-20(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18-20,24H,12H2,1H3/t13?,16-,18?,19?/m0/s1
InChIKeySNGYEBVIVPEZPH-QEDFXYJMSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70507453) is benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1C(O)[C@@H]2CC(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SNGYEBVIVPEZPH-QEDFXYJMSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-18(22-16(19(13)24)12-17(22)23)21(25)26-20(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18-20,24H,12H2,1H3/t13?,16-,18?,19?/m0/s1.
What are the key properties of benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70507453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).