tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H22N2O6S — CID 70580836

IUPACtert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-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](N)C2(CO)SC1
InChIInChI=1S/C15H22N2O6S/c1-8(19)22-5-9-6-24-15(7-18)11(16)12(20)17(15)10(9)13(21)23-14(2,3)4/h11,18H,5-7,16H2,1-4H3/t11-,15?/m1/s1
InChIKeyWMEQZMOGOFWVBJ-ZRKZCGFPSA-N
MW358.42 g/mol
LogP-0.25
Rot. Bonds4

About tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70580836) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70580836
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Nametert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-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](N)C2(CO)SC1
InChIInChI=1S/C15H22N2O6S/c1-8(19)22-5-9-6-24-15(7-18)11(16)12(20)17(15)10(9)13(21)23-14(2,3)4/h11,18H,5-7,16H2,1-4H3/t11-,15?/m1/s1
InChIKeyWMEQZMOGOFWVBJ-ZRKZCGFPSA-N
XLogP-0.25
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

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 (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605642
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
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
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 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14488441
tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88826548
(6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88746159
tert-butyl 7-amino-3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14232190
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,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14193237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 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) is tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-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](N)C2(CO)SC1.
What is the InChIKey of tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WMEQZMOGOFWVBJ-ZRKZCGFPSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-8(19)22-5-9-6-24-15(7-18)11(16)12(20)17(15)10(9)13(21)23-14(2,3)4/h11,18H,5-7,16H2,1-4H3/t11-,15?/m1/s1.
What are the key properties of tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 358.42 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-3-(acetyloxymethyl)-7-amino-6-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70580836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).