methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate

C14H23NO4S — CID 100909929

IUPACmethyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)SCC(=O)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H23NO4S/c1-10(14(17)18-2)20-9-13(16)15-7-8-19-12-6-4-3-5-11(12)15/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyPEVCWHVEWASSMG-QJPTWQEYSA-N
MW301.41 g/mol
LogP1.45
Rot. Bonds4

About methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate

methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate (PubChem CID 100909929) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate
PubChem CID100909929
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Namemethyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)SCC(=O)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H23NO4S/c1-10(14(17)18-2)20-9-13(16)15-7-8-19-12-6-4-3-5-11(12)15/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyPEVCWHVEWASSMG-QJPTWQEYSA-N
XLogP1.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate with MolForge

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Related Compounds

1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one
CID 81086873
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119742310
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-methoxypropan-1-one
CID 114144993
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(1-aminocyclohexyl)ethanone
CID 64677938
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119733999
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79473416
2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 119913781
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 56802847
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 95573600
chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate
CID 164660396

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate (CID 100909929) is methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate is COC(=O)[C@H](C)SCC(=O)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is PEVCWHVEWASSMG-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-10(14(17)18-2)20-9-13(16)15-7-8-19-12-6-4-3-5-11(12)15/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate?
methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 301.41 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 100909929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).