methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate

C14H16N2O3S2 — CID 71918050

IUPACmethyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cc1csc(-c2cccs2)n1
InChIInChI=1S/C14H16N2O3S2/c1-19-14(18)11-5-10(17)7-16(11)6-9-8-21-13(15-9)12-3-2-4-20-12/h2-4,8,10-11,17H,5-7H2,1H3/t10-,11-/m0/s1
InChIKeyJNIAZUZWIOYLFB-QWRGUYRKSA-N
MW324.43 g/mol
LogP1.98
Rot. Bonds4

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

methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 71918050) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID71918050
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cc1csc(-c2cccs2)n1
InChIInChI=1S/C14H16N2O3S2/c1-19-14(18)11-5-10(17)7-16(11)6-9-8-21-13(15-9)12-3-2-4-20-12/h2-4,8,10-11,17H,5-7H2,1H3/t10-,11-/m0/s1
InChIKeyJNIAZUZWIOYLFB-QWRGUYRKSA-N
XLogP1.98
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl (2S,4S)-4-hydroxy-1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 9237709
methyl 4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 112632824
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
(2R)-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119914241
methyl (2S,4R)-4-hydroxy-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxylate
CID 99822543
methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 99779014
methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
CID 115971709
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 106672042
methyl 1-(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632882
(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 79000253
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate (CID 71918050) is methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1Cc1csc(-c2cccs2)n1.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is JNIAZUZWIOYLFB-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-19-14(18)11-5-10(17)7-16(11)6-9-8-21-13(15-9)12-3-2-4-20-12/h2-4,8,10-11,17H,5-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71918050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).