3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid

C13H23NO4S — CID 22717833

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
SMILESCSC(CC(=O)O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-13(2,3)18-12(17)14-7-5-6-9(14)10(19-4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyDLCYMPCGHSVQSI-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.59
Rot. Bonds4

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid (PubChem CID 22717833) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
PubChem CID22717833
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
SMILESCSC(CC(=O)O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-13(2,3)18-12(17)14-7-5-6-9(14)10(19-4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyDLCYMPCGHSVQSI-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-((2S)-1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)propanoic acid
CID 10824137
3-[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]propanoic acid
CID 95732442
3-[(2R,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidin-2-yl]propanoic acid
CID 117939347
3-[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 123904919
3-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid
CID 138967394
2-Fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 105514235
(2S)-2-[(R,2S)-2-carboxy-1-methylsulfanyl-propyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 11522334
3-(1-(Tert-butoxycarbonyl)pyrrolidin-2-yl)propanoic acid
CID 22488142
2-(2-Carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid
CID 22717766
tert-butyl (2S)-2-(3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 25178489
4-[2-[(2S)-2-[(3S)-3-hydroxypentyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 57893964
tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 58660107

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid (CID 22717833) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid is CSC(CC(=O)O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
The InChIKey is DLCYMPCGHSVQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-13(2,3)18-12(17)14-7-5-6-9(14)10(19-4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid has a molecular weight of 289.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 22717833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).