tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C12H17NO3S2 — CID 70578667

IUPACtert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OC(C)(C)C)N2C(=O)C[C@H]2S1
InChIInChI=1S/C12H17NO3S2/c1-5-17-11-9(10(15)16-12(2,3)4)13-7(14)6-8(13)18-11/h8H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyQOLYWOIUCKSNEF-MRVPVSSYSA-N
MW287.41 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70578667) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70578667
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Nametert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OC(C)(C)C)N2C(=O)C[C@H]2S1
InChIInChI=1S/C12H17NO3S2/c1-5-17-11-9(10(15)16-12(2,3)4)13-7(14)6-8(13)18-11/h8H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyQOLYWOIUCKSNEF-MRVPVSSYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434528
(5R)-7-oxo-3-(2-oxopentylsulfanyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434554
(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154417712
3-(azetidin-3-ylmethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;ethanol
CID 170609192
(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086
sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23699905
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582
2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70601532
tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70621402
(4-nitrophenyl)methyl (5R)-7-oxo-3-(3,3,3-trifluoro-2-oxopropyl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433768
7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14155716
(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131715231

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70578667) is tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCSC1=C(C(=O)OC(C)(C)C)N2C(=O)C[C@H]2S1.
What is the InChIKey of tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QOLYWOIUCKSNEF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-5-17-11-9(10(15)16-12(2,3)4)13-7(14)6-8(13)18-11/h8H,5-6H2,1-4H3/t8-/m1/s1.
What are the key properties of tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 287.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70578667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).