2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate

C12H17NO5S — CID 19906189

IUPAC2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CC(SC(C)=O)CC1C(=O)OC
InChIInChI=1S/C12H17NO5S/c1-4-5-18-12(16)13-7-9(19-8(2)14)6-10(13)11(15)17-3/h4,9-10H,1,5-7H2,2-3H3
InChIKeyAONXRXQGRQPYBD-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.20
Rot. Bonds4

About 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 19906189) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID19906189
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CC(SC(C)=O)CC1C(=O)OC
InChIInChI=1S/C12H17NO5S/c1-4-5-18-12(16)13-7-9(19-8(2)14)6-10(13)11(15)17-3/h4,9-10H,1,5-7H2,2-3H3
InChIKeyAONXRXQGRQPYBD-UHFFFAOYSA-N
XLogP1.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

d-Proline, N-allyloxycarbonyl-, ethyl ester
CID 53763355
(2S,4S)-4-Acetylthio-1-allyloxycarbonyl-2-carboxypyrrolidine
CID 15299255
(2S,4S)-4-acetylthio-1-allyloxycarbonyl-2-(2-fluoroethyloxymethyl)pyrrolidine
CID 18642551
(2S,4S)-4-acetylthio-1-allyloxycarbonyl-2-(2-fluoropropyl)oxymethylpyrrolidine
CID 18642552
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate
CID 18642554
l-Proline, N-allyloxycarbonyl-, butyl ester
CID 6424261
l-Proline, N-allyloxycarbonyl-, pentyl ester
CID 6424262
d-Proline, N-allyloxycarbonyl-, isobutyl ester
CID 91721394
d-Proline, N-allyloxycarbonyl-, allyl ester
CID 91721522
l-Proline, N-allyloxycarbonyl-, propyl ester
CID 6424249
l-Proline, N-allyloxycarbonyl-, hexyl ester
CID 6424264
prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate
CID 11053863

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate (CID 19906189) is 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1CC(SC(C)=O)CC1C(=O)OC.
What is the InChIKey of 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is AONXRXQGRQPYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-4-5-18-12(16)13-7-9(19-8(2)14)6-10(13)11(15)17-3/h4,9-10H,1,5-7H2,2-3H3.
What are the key properties of 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 287.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 19906189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).