benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H25NO3S — CID 14110304

IUPACbenzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C=C=C1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO3S/c1-20(2,3)12-11-15-17(23)22-16(21(4,5)26-18(15)22)19(24)25-13-14-9-7-6-8-10-14/h6-10,12,16,18H,13H2,1-5H3/t11?,16-,18+/m0/s1
InChIKeyBYYPNFZRMWFZSS-ULHBIWDBSA-N
MW371.50 g/mol
LogP3.92
Rot. Bonds3

About benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14110304) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID14110304
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Namebenzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C=C=C1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO3S/c1-20(2,3)12-11-15-17(23)22-16(21(4,5)26-18(15)22)19(24)25-13-14-9-7-6-8-10-14/h6-10,12,16,18H,13H2,1-5H3/t11?,16-,18+/m0/s1
InChIKeyBYYPNFZRMWFZSS-ULHBIWDBSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11164319
benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
benzyl (2S)-6-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 134917117
benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 25241082
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
benzyl (2S,5R,6R)-6-bromo-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10960057
benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate
CID 70578949
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432308

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14110304) is benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C=C=C1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BYYPNFZRMWFZSS-ULHBIWDBSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-20(2,3)12-11-15-17(23)22-16(21(4,5)26-18(15)22)19(24)25-13-14-9-7-6-8-10-14/h6-10,12,16,18H,13H2,1-5H3/t11?,16-,18+/m0/s1.
What are the key properties of benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14110304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).