methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate

C13H21NO4S — CID 141278726

IUPACmethyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)=O)CN1C(=S)OC(C)(C)C
InChIInChI=1S/C13H21NO4S/c1-8(15)9-6-10(11(16)17-5)14(7-9)12(19)18-13(2,3)4/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
InChIKeyOEXKKPPJFOKTEW-ZJUUUORDSA-N
MW287.38 g/mol
LogP1.54
Rot. Bonds2

About methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate (PubChem CID 141278726) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate
PubChem CID141278726
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Namemethyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)=O)CN1C(=S)OC(C)(C)C
InChIInChI=1S/C13H21NO4S/c1-8(15)9-6-10(11(16)17-5)14(7-9)12(19)18-13(2,3)4/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
InChIKeyOEXKKPPJFOKTEW-ZJUUUORDSA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate
CID 121299771
1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl 4-(cyclopropylcarbamoyl)pyrrolidine-1,2-dicarboxylate
CID 141428293
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 139024027
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
CID 155757059
2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid
CID 154464394
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate (CID 141278726) is methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C(C)=O)CN1C(=S)OC(C)(C)C.
What is the InChIKey of methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate?
The InChIKey is OEXKKPPJFOKTEW-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-8(15)9-6-10(11(16)17-5)14(7-9)12(19)18-13(2,3)4/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 141278726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).