benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate

C13H15NO3S — CID 101361349

IUPACbenzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate
SMILESC[C@@H]1C=CCS(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO3S/c1-11-6-5-9-18(16)14(11)13(15)17-10-12-7-3-2-4-8-12/h2-8,11H,9-10H2,1H3/t11-,18?/m1/s1
InChIKeySLSMIJBCPINYMP-SSJGJQFISA-N
MW265.33 g/mol
LogP2.25
Rot. Bonds2

About benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate

benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate (PubChem CID 101361349) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate
PubChem CID101361349
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namebenzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate
SMILESC[C@@H]1C=CCS(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO3S/c1-11-6-5-9-18(16)14(11)13(15)17-10-12-7-3-2-4-8-12/h2-8,11H,9-10H2,1H3/t11-,18?/m1/s1
InChIKeySLSMIJBCPINYMP-SSJGJQFISA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 158629836
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 163235213
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
CID 10593750
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl 2H-azete-1-carboxylate
CID 140983848

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate?
The IUPAC name of benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate (CID 101361349) is benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate.
What is the SMILES notation for benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate?
The canonical SMILES for benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate is C[C@@H]1C=CCS(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate?
The InChIKey is SLSMIJBCPINYMP-SSJGJQFISA-N. The full InChI is InChI=1S/C13H15NO3S/c1-11-6-5-9-18(16)14(11)13(15)17-10-12-7-3-2-4-8-12/h2-8,11H,9-10H2,1H3/t11-,18?/m1/s1.
What are the key properties of benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate?
benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate is sourced from PubChem (CID 101361349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).