methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate

C15H25N3O4S — CID 42515267

IUPACmethyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cnc(S(C)(=O)=O)n1CC(C)C
InChIInChI=1S/C15H25N3O4S/c1-11(2)9-18-12(8-16-15(18)23(4,20)21)10-17-7-5-6-13(17)14(19)22-3/h8,11,13H,5-7,9-10H2,1-4H3/t13-/m0/s1
InChIKeyJLBHLXNAOQBTOI-ZDUSSCGKSA-N
MW343.45 g/mol
LogP1.08
Rot. Bonds6

About methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 42515267) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID42515267
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Namemethyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cnc(S(C)(=O)=O)n1CC(C)C
InChIInChI=1S/C15H25N3O4S/c1-11(2)9-18-12(8-16-15(18)23(4,20)21)10-17-7-5-6-13(17)14(19)22-3/h8,11,13H,5-7,9-10H2,1-4H3/t13-/m0/s1
InChIKeyJLBHLXNAOQBTOI-ZDUSSCGKSA-N
XLogP1.08
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate
CID 42289053
((2S)-1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)methanol
CID 42529864
(cyclopropylmethyl){[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}propylamine
CID 45167796
ethyl N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}glycinate
CID 45181264
ethyl 1-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 45195013
ethyl 1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinecarboxylate
CID 45228162
N,2-dimethyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-propen-1-amine
CID 45229526
methyl 1-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-L-prolinate
CID 26395980
methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
CID 26397845
methyl 2-[methyl-[[3-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
CID 26397847
N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
CID 42094319
N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
CID 42094321

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate (CID 42515267) is methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cnc(S(C)(=O)=O)n1CC(C)C.
What is the InChIKey of methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is JLBHLXNAOQBTOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-11(2)9-18-12(8-16-15(18)23(4,20)21)10-17-7-5-6-13(17)14(19)22-3/h8,11,13H,5-7,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42515267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).