(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

C17H23NO5S — CID 132530285

IUPAC(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)O)N(C(=O)C(C)(C)C)[C@H]1c1cccs1
InChIInChI=1S/C17H23NO5S/c1-16(2,3)14(21)18-10(13(19)20)9-17(4,15(22)23-5)12(18)11-7-6-8-24-11/h6-8,10,12H,9H2,1-5H3,(H,19,20)/t10-,12-,17-/m0/s1
InChIKeyHWOHTCCEGNOCLG-ZMNCSTGQSA-N
MW353.44 g/mol
LogP2.70
Rot. Bonds3

About (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 132530285) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID132530285
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)O)N(C(=O)C(C)(C)C)[C@H]1c1cccs1
InChIInChI=1S/C17H23NO5S/c1-16(2,3)14(21)18-10(13(19)20)9-17(4,15(22)23-5)12(18)11-7-6-8-24-11/h6-8,10,12H,9H2,1-5H3,(H,19,20)/t10-,12-,17-/m0/s1
InChIKeyHWOHTCCEGNOCLG-ZMNCSTGQSA-N
XLogP2.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530301
(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530302
(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-3-ylpyrrolidine-2-carboxylic acid
CID 132530289
(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 132530298
dimethyl 1-methyl-2-thiophen-2-yl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 134944273
methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 51670917
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
CID 11553860
dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 11188022
dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10455212
5-methoxycarbonyl-2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylic acid
CID 14822545
methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate
CID 57332161

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 132530285) is (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is COC(=O)[C@@]1(C)C[C@@H](C(=O)O)N(C(=O)C(C)(C)C)[C@H]1c1cccs1.
What is the InChIKey of (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is HWOHTCCEGNOCLG-ZMNCSTGQSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-16(2,3)14(21)18-10(13(19)20)9-17(4,15(22)23-5)12(18)11-7-6-8-24-11/h6-8,10,12H,9H2,1-5H3,(H,19,20)/t10-,12-,17-/m0/s1.
What are the key properties of (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 132530285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).