methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride

C9H13ClN2O2S — CID 169198353

IUPACmethyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](c2nccs2)CN1.Cl
InChIInChI=1S/C9H12N2O2S.ClH/c1-13-9(12)7-4-6(5-11-7)8-10-2-3-14-8;/h2-3,6-7,11H,4-5H2,1H3;1H/t6-,7-;/m0./s1
InChIKeyKHBMMWQOWCJJLR-LEUCUCNGSA-N
MW248.73 g/mol
LogP1.18
Rot. Bonds2

About methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 169198353) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID169198353
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Namemethyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](c2nccs2)CN1.Cl
InChIInChI=1S/C9H12N2O2S.ClH/c1-13-9(12)7-4-6(5-11-7)8-10-2-3-14-8;/h2-3,6-7,11H,4-5H2,1H3;1H/t6-,7-;/m0./s1
InChIKeyKHBMMWQOWCJJLR-LEUCUCNGSA-N
XLogP1.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 170164499
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 92978343
methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
CID 14102971
methyl 4-pyrimidin-2-yloxypyrrolidine-2-carboxylate
CID 74349816
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl 2-(methylamino)-4-(1,3-thiazol-2-yl)cyclohexene-1-carboxylate
CID 143524058
[(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate
CID 56829435
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S,4R)-4-pyridin-2-yloxypyrrolidine-2-carboxylate
CID 24902885
methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 165163530

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride (CID 169198353) is methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](c2nccs2)CN1.Cl.
What is the InChIKey of methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is KHBMMWQOWCJJLR-LEUCUCNGSA-N. The full InChI is InChI=1S/C9H12N2O2S.ClH/c1-13-9(12)7-4-6(5-11-7)8-10-2-3-14-8;/h2-3,6-7,11H,4-5H2,1H3;1H/t6-,7-;/m0./s1.
What are the key properties of methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 248.73 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 169198353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).