methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate

C9H12N2O4S2 — CID 141377106

IUPACmethyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cncs1
InChIInChI=1S/C9H12N2O4S2/c1-15-9(12)7-3-2-4-11(7)17(13,14)8-5-10-6-16-8/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyWLAOHEWCUVCAPV-ZETCQYMHSA-N
MW276.34 g/mol
LogP0.47
Rot. Bonds3

About methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 141377106) has the molecular formula C9H12N2O4S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID141377106
Molecular FormulaC9H12N2O4S2
Molecular Weight276.34 g/mol
Exact Mass276.02
IUPAC Namemethyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cncs1
InChIInChI=1S/C9H12N2O4S2/c1-15-9(12)7-3-2-4-11(7)17(13,14)8-5-10-6-16-8/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyWLAOHEWCUVCAPV-ZETCQYMHSA-N
XLogP0.47
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 167770322
ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328421
methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328472
Methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 86253784
(S)-1-(2-aminothiazole-5-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 86629877
(R)-1-(2-amino-thiazole-5-sulfonyl)pyrrolidine-2-carboxylic acid methyl ester
CID 86630199
Methyl 1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 91101499
(2S)-1-(thiazol-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 118413676
Methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 43473957
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylate
CID 43648325
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 55006162
Methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylate
CID 61041425

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate (CID 141377106) is methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cncs1.
What is the InChIKey of methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is WLAOHEWCUVCAPV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O4S2/c1-15-9(12)7-3-2-4-11(7)17(13,14)8-5-10-6-16-8/h5-7H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 141377106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).