3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate

C12H19NO5S — CID 88795787

IUPAC3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCOC(=O)SC(C)CC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H19NO5S/c1-3-17-12(16)19-8(2)7-10(14)18-11(15)9-5-4-6-13-9/h8-9,13H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyVXCDEKDGLFXPEH-GKAPJAKFSA-N
MW289.35 g/mol
LogP1.48
Rot. Bonds5

About 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate

3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 88795787) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate
PubChem CID88795787
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCOC(=O)SC(C)CC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H19NO5S/c1-3-17-12(16)19-8(2)7-10(14)18-11(15)9-5-4-6-13-9/h8-9,13H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyVXCDEKDGLFXPEH-GKAPJAKFSA-N
XLogP1.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
CID 88797327
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
1-ethoxypropan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 103489156
[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782883
diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate
CID 88777989
[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88785818
ethyl carbamate;(2S)-pyrrolidine-2-carboxylic acid
CID 159339373

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate (CID 88795787) is 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate is CCOC(=O)SC(C)CC(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is VXCDEKDGLFXPEH-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-3-17-12(16)19-8(2)7-10(14)18-11(15)9-5-4-6-13-9/h8-9,13H,3-7H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate?
3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88795787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).