1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate

C12H17NO4S — CID 56978778

IUPAC1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OC(C)C1C(=O)N2C=CCS[C@@H]12
InChIInChI=1S/C12H17NO4S/c1-7(2)16-12(15)17-8(3)9-10(14)13-5-4-6-18-11(9)13/h4-5,7-9,11H,6H2,1-3H3/t8?,9?,11-/m0/s1
InChIKeyTZFJNAGWGVIHDX-AMUVOQDHSA-N
MW271.34 g/mol
LogP1.98
Rot. Bonds3

About 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate

1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate (PubChem CID 56978778) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate.

Molecular Properties

Compound Name1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate
PubChem CID56978778
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OC(C)C1C(=O)N2C=CCS[C@@H]12
InChIInChI=1S/C12H17NO4S/c1-7(2)16-12(15)17-8(3)9-10(14)13-5-4-6-18-11(9)13/h4-5,7-9,11H,6H2,1-3H3/t8?,9?,11-/m0/s1
InChIKeyTZFJNAGWGVIHDX-AMUVOQDHSA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate?
The IUPAC name of 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate (CID 56978778) is 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate.
What is the SMILES notation for 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate?
The canonical SMILES for 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate is CC(C)OC(=O)OC(C)C1C(=O)N2C=CCS[C@@H]12.
What is the InChIKey of 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate?
The InChIKey is TZFJNAGWGVIHDX-AMUVOQDHSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7(2)16-12(15)17-8(3)9-10(14)13-5-4-6-18-11(9)13/h4-5,7-9,11H,6H2,1-3H3/t8?,9?,11-/m0/s1.
What are the key properties of 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate?
1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate has a molecular weight of 271.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate is sourced from PubChem (CID 56978778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).