tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C12H18N2O4S — CID 14232190

IUPACtert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(CO)SCC2C(N)C(=O)N12
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)18-11(17)9-7(4-15)19-5-6-8(13)10(16)14(6)9/h6,8,15H,4-5,13H2,1-3H3
InChIKeyMHKSJHUYUMLJKH-UHFFFAOYSA-N
MW286.35 g/mol
LogP-0.18
Rot. Bonds2

About tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14232190) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14232190
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nametert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(CO)SCC2C(N)C(=O)N12
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)18-11(17)9-7(4-15)19-5-6-8(13)10(16)14(6)9/h6,8,15H,4-5,13H2,1-3H3
InChIKeyMHKSJHUYUMLJKH-UHFFFAOYSA-N
XLogP-0.18
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
tert-butyl (6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54315863
3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67707724
tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58430341
tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70580836
6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197
(6R,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 14854210
tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70578667
[(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate
CID 67897499
tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70621402
tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14232190) is tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(CO)SCC2C(N)C(=O)N12.
What is the InChIKey of tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MHKSJHUYUMLJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,3)18-11(17)9-7(4-15)19-5-6-8(13)10(16)14(6)9/h6,8,15H,4-5,13H2,1-3H3.
What are the key properties of tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 286.35 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14232190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).