methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate

C13H14N2O4S — CID 7340231

IUPACmethyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1SC[C@@H](NC(=O)c2ccccc2)/C1=N\O
InChIInChI=1S/C13H14N2O4S/c1-19-13(17)11-10(15-18)9(7-20-11)14-12(16)8-5-3-2-4-6-8/h2-6,9,11,18H,7H2,1H3,(H,14,16)/b15-10+/t9-,11-/m1/s1
InChIKeyFRCGNIIRRCRTOP-GEWJIIEGSA-N
MW294.33 g/mol
LogP0.90
Rot. Bonds3

About methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate

methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate (PubChem CID 7340231) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate
PubChem CID7340231
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1SC[C@@H](NC(=O)c2ccccc2)/C1=N\O
InChIInChI=1S/C13H14N2O4S/c1-19-13(17)11-10(15-18)9(7-20-11)14-12(16)8-5-3-2-4-6-8/h2-6,9,11,18H,7H2,1H3,(H,14,16)/b15-10+/t9-,11-/m1/s1
InChIKeyFRCGNIIRRCRTOP-GEWJIIEGSA-N
XLogP0.90
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate
CID 88749731
N-(2,4-dihydroxythiolan-3-yl)benzamide
CID 68577502
methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate
CID 10566210
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
N-[4-(hydroxyamino)-2,3-dihydrothiophen-3-yl]benzamide
CID 4743211
methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
CID 7452598
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 26413354
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
[(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite
CID 11891429
N-(2-ethylcyclopropyl)benzamide
CID 103669419

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate?
The IUPAC name of methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate (CID 7340231) is methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate.
What is the SMILES notation for methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate?
The canonical SMILES for methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate is COC(=O)[C@@H]1SC[C@@H](NC(=O)c2ccccc2)/C1=N\O.
What is the InChIKey of methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate?
The InChIKey is FRCGNIIRRCRTOP-GEWJIIEGSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-19-13(17)11-10(15-18)9(7-20-11)14-12(16)8-5-3-2-4-6-8/h2-6,9,11,18H,7H2,1H3,(H,14,16)/b15-10+/t9-,11-/m1/s1.
What are the key properties of methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate?
methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3E,4S)-4-benzamido-3-hydroxyiminothiolane-2-carboxylate is sourced from PubChem (CID 7340231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).