methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate

C13H19NO3S — CID 75502584

IUPACmethyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(C)Cc1ccsc1
InChIInChI=1S/C13H19NO3S/c1-9(5-10-3-4-18-8-10)14-7-11(15)6-12(14)13(16)17-2/h3-4,8-9,11-12,15H,5-7H2,1-2H3/t9?,11-,12-/m0/s1
InChIKeyIHKFHZJLXATPCR-WEBCLNCGSA-N
MW269.37 g/mol
LogP1.29
Rot. Bonds4

About methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate (PubChem CID 75502584) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate
PubChem CID75502584
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(C)Cc1ccsc1
InChIInChI=1S/C13H19NO3S/c1-9(5-10-3-4-18-8-10)14-7-11(15)6-12(14)13(16)17-2/h3-4,8-9,11-12,15H,5-7H2,1-2H3/t9?,11-,12-/m0/s1
InChIKeyIHKFHZJLXATPCR-WEBCLNCGSA-N
XLogP1.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 115971613
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681
methyl 4-hydroxy-1-(1-oxo-1-phenylpropan-2-yl)pyrrolidine-2-carboxylate
CID 141060724
N-ethyl-2-methyl-1-(1-thiophen-3-ylpropan-2-yl)piperidin-4-amine
CID 54976392
2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)pentanoic acid
CID 112632682
methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971462
(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid
CID 28778404
4-hydroxy-1-(2-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 114351436
methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71613981
methyl 4-hydroxy-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-2-carboxylate
CID 112633018
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
(2R,4R)-4-hydroxy-1-(2-thiophen-3-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999448

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate (CID 75502584) is methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1C(C)Cc1ccsc1.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is IHKFHZJLXATPCR-WEBCLNCGSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(5-10-3-4-18-8-10)14-7-11(15)6-12(14)13(16)17-2/h3-4,8-9,11-12,15H,5-7H2,1-2H3/t9?,11-,12-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 75502584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).