tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H18FNO5S — CID 18605642

IUPACtert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](F)C2SC1
InChIInChI=1S/C14H18FNO5S/c1-7(17)20-5-8-6-22-12-9(15)11(18)16(12)10(8)13(19)21-14(2,3)4/h9,12H,5-6H2,1-4H3/t9-,12?/m0/s1
InChIKeyPXUFHIOPDKUYMG-QHGLUPRGSA-N
MW331.37 g/mol
LogP1.40
Rot. Bonds3

About tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18605642) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID18605642
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Nametert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](F)C2SC1
InChIInChI=1S/C14H18FNO5S/c1-7(17)20-5-8-6-22-12-9(15)11(18)16(12)10(8)13(19)21-14(2,3)4/h9,12H,5-6H2,1-4H3/t9-,12?/m0/s1
InChIKeyPXUFHIOPDKUYMG-QHGLUPRGSA-N
XLogP1.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18955991
tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726869
tert-butyl (7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88705981
2-[[(6R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633183
tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22807534
tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14193237
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22797202
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58877677
tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 67861274
tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139839521
tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70595704

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18605642) is tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](F)C2SC1.
What is the InChIKey of tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is PXUFHIOPDKUYMG-QHGLUPRGSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-7(17)20-5-8-6-22-12-9(15)11(18)16(12)10(8)13(19)21-14(2,3)4/h9,12H,5-6H2,1-4H3/t9-,12?/m0/s1.
What are the key properties of tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18605642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).