ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate

C11H18N2O4S — CID 6339316

IUPACethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
SMILES[H]/N=C(\N)SC[C@H]1C[C@](CC)(C(=O)OCC)C(=O)O1
InChIInChI=1S/C11H18N2O4S/c1-3-11(8(14)16-4-2)5-7(17-9(11)15)6-18-10(12)13/h7H,3-6H2,1-2H3,(H3,12,13)/t7-,11-/m1/s1
InChIKeyPCNYWKNVPTYZLX-RDDDGLTNSA-N
MW274.34 g/mol
LogP0.89
Rot. Bonds5

About ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate

ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate (PubChem CID 6339316) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
PubChem CID6339316
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Nameethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
SMILES[H]/N=C(\N)SC[C@H]1C[C@](CC)(C(=O)OCC)C(=O)O1
InChIInChI=1S/C11H18N2O4S/c1-3-11(8(14)16-4-2)5-7(17-9(11)15)6-18-10(12)13/h7H,3-6H2,1-2H3,(H3,12,13)/t7-,11-/m1/s1
InChIKeyPCNYWKNVPTYZLX-RDDDGLTNSA-N
XLogP0.89
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride
CID 128962618
ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
CID 672539
ethyl 5-methyl-2-oxo-3-propyloxolane-3-carboxylate
CID 3637605
[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate
CID 6339332
ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate
CID 23265257
ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate
CID 3125315
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate
CID 5098254
ethyl tetracyclo[3.3.1.03,9.07,9]nonane-1-carboxylate
CID 143605587
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide
CID 3056806

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate (CID 6339316) is ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate is [H]/N=C(\N)SC[C@H]1C[C@](CC)(C(=O)OCC)C(=O)O1.
What is the InChIKey of ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate?
The InChIKey is PCNYWKNVPTYZLX-RDDDGLTNSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-3-11(8(14)16-4-2)5-7(17-9(11)15)6-18-10(12)13/h7H,3-6H2,1-2H3,(H3,12,13)/t7-,11-/m1/s1.
What are the key properties of ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate?
ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 6339316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).