[(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate

C8H11N3O3S — CID 154507017

IUPAC[(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate
SMILESCC1(N)S[C@@H]2CC(=O)N2C=C1OC(N)=O
InChIInChI=1S/C8H11N3O3S/c1-8(10)4(14-7(9)13)3-11-5(12)2-6(11)15-8/h3,6H,2,10H2,1H3,(H2,9,13)/t6-,8?/m1/s1
InChIKeyQXFZQUUNJDPEBB-XPJFZRNWSA-N
MW229.26 g/mol
LogP-0.10
Rot. Bonds1

About [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate

[(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate (PubChem CID 154507017) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate.

Molecular Properties

Compound Name[(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate
PubChem CID154507017
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name[(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate
SMILESCC1(N)S[C@@H]2CC(=O)N2C=C1OC(N)=O
InChIInChI=1S/C8H11N3O3S/c1-8(10)4(14-7(9)13)3-11-5(12)2-6(11)15-8/h3,6H,2,10H2,1H3,(H2,9,13)/t6-,8?/m1/s1
InChIKeyQXFZQUUNJDPEBB-XPJFZRNWSA-N
XLogP-0.10
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate with MolForge

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Related Compounds

[(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 155437594
(5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 151964875
(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22814937
S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 155437357
(4S,6S)-4-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54504629
(6S)-3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 18339637
(5R)-2-amino-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 154093045
(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67934131
(4-nitrophenyl)methyl (2S,3R,5S)-3-(acetylsulfanylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629549
(4-nitrophenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165976
3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 19045205
(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 67899882

Frequently Asked Questions

What is the IUPAC name of [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate?
The IUPAC name of [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate (CID 154507017) is [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate.
What is the SMILES notation for [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate?
The canonical SMILES for [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate is CC1(N)S[C@@H]2CC(=O)N2C=C1OC(N)=O.
What is the InChIKey of [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate?
The InChIKey is QXFZQUUNJDPEBB-XPJFZRNWSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-8(10)4(14-7(9)13)3-11-5(12)2-6(11)15-8/h3,6H,2,10H2,1H3,(H2,9,13)/t6-,8?/m1/s1.
What are the key properties of [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate?
[(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate has a molecular weight of 229.26 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate is sourced from PubChem (CID 154507017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).