benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate

C19H17NO4 — CID 163035481

IUPACbenzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CN2C(=O)C[C@@H]2O1
InChIInChI=1S/C19H17NO4/c21-16-11-17-20(16)12-15(23-17)19(22)24-18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17-18H,11-12H2/t15-,17-/m0/s1
InChIKeyCEEBXOCAKPHCTA-RDJZCZTQSA-N
MW323.35 g/mol
LogP2.28
Rot. Bonds4

About benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate

benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 163035481) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID163035481
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namebenzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CN2C(=O)C[C@@H]2O1
InChIInChI=1S/C19H17NO4/c21-16-11-17-20(16)12-15(23-17)19(22)24-18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17-18H,11-12H2/t15-,17-/m0/s1
InChIKeyCEEBXOCAKPHCTA-RDJZCZTQSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 27153708
benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 67717218
benzhydryl cyclobutanecarboxylate
CID 134016551
benzhydryl cyclohexanecarboxylate
CID 11254888
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 174345017
benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 142645246
(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid
CID 11779889
benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909

Frequently Asked Questions

What is the IUPAC name of benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 163035481) is benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CN2C(=O)C[C@@H]2O1.
What is the InChIKey of benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is CEEBXOCAKPHCTA-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H17NO4/c21-16-11-17-20(16)12-15(23-17)19(22)24-18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17-18H,11-12H2/t15-,17-/m0/s1.
What are the key properties of benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate?
benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 163035481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).