benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C23H24N2O3S — CID 70396610

IUPACbenzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESC=C(C)C1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C23H24N2O3S/c1-15(2)23(13-25-20(26)18(24)21(25)29-14-23)22(27)28-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-19,21H,1,13-14,24H2,2H3/t18?,21-,23?/m1/s1
InChIKeyBBFGPXSWCOZKIV-JRSYVHTFSA-N
MW408.52 g/mol
LogP3.12
Rot. Bonds5

About benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70396610) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70396610
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Namebenzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESC=C(C)C1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C23H24N2O3S/c1-15(2)23(13-25-20(26)18(24)21(25)29-14-23)22(27)28-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-19,21H,1,13-14,24H2,2H3/t18?,21-,23?/m1/s1
InChIKeyBBFGPXSWCOZKIV-JRSYVHTFSA-N
XLogP3.12
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67939127
benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67948087
benzhydryl (6R)-3-carbonochloridoyl-7-(4-chloro-N-ethanethioylanilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88819023
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88843515
benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70396603
benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67833347
benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139766066
benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70524239
benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70350920
(6R)-7-amino-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70636676
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394822
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632485

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70396610) is benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=C(C)C1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is BBFGPXSWCOZKIV-JRSYVHTFSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15(2)23(13-25-20(26)18(24)21(25)29-14-23)22(27)28-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-19,21H,1,13-14,24H2,2H3/t18?,21-,23?/m1/s1.
What are the key properties of benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70396610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).