tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate

C13H21N3O4S — CID 80999314

IUPACtert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)20-12(17)10-6-5-7-16(10)21(18,19)11-8-15(4)9-14-11/h8-10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyPEDQIKACZNLRME-JTQLQIEISA-N
MW315.40 g/mol
LogP0.91
Rot. Bonds3

About tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 80999314) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID80999314
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nametert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)20-12(17)10-6-5-7-16(10)21(18,19)11-8-15(4)9-14-11/h8-10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyPEDQIKACZNLRME-JTQLQIEISA-N
XLogP0.91
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 20958581
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
ethyl 1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 79372705
tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate
CID 81004849
tert-butyl (2S)-1-(dimethylsulfamoyl)pyrrolidine-2-carboxylate
CID 81005721
5-methyl-2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-imidazole
CID 124999412
1-methyl-4-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]sulfonylimidazole
CID 95824678
5-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 110271194
tert-butyl (2S)-1-(diethylsulfamoyl)pyrrolidine-2-carboxylate
CID 81005114
(2R)-1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 79373542
(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 95824716

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate (CID 80999314) is tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate is Cn1cnc(S(=O)(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is PEDQIKACZNLRME-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-13(2,3)20-12(17)10-6-5-7-16(10)21(18,19)11-8-15(4)9-14-11/h8-10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 80999314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).