methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate

C18H31N3O4S — CID 26395980

IUPACmethyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cnc(S(=O)(=O)C(C)C)n1CCC(C)C
InChIInChI=1S/C18H31N3O4S/c1-13(2)8-10-21-15(11-19-18(21)26(23,24)14(3)4)12-20-9-6-7-16(20)17(22)25-5/h11,13-14,16H,6-10,12H2,1-5H3/t16-/m0/s1
InChIKeyBLCHZAAHZIYYCE-INIZCTEOSA-N
MW385.53 g/mol
LogP2.25
Rot. Bonds8

About methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 26395980) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID26395980
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Namemethyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cnc(S(=O)(=O)C(C)C)n1CCC(C)C
InChIInChI=1S/C18H31N3O4S/c1-13(2)8-10-21-15(11-19-18(21)26(23,24)14(3)4)12-20-9-6-7-16(20)17(22)25-5/h11,13-14,16H,6-10,12H2,1-5H3/t16-/m0/s1
InChIKeyBLCHZAAHZIYYCE-INIZCTEOSA-N
XLogP2.25
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 42094398
methyl N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate
CID 42289053
methyl 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-L-prolinate
CID 42515267
[(2S)-1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-pyrrolidinyl]methanol
CID 42516192
ethyl N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}glycinate
CID 45181264
N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methyltetrahydro-3-furanamine
CID 45186470
ethyl 1-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 45195013
N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N,2-dimethyl-1-propanamine
CID 45212502
1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine
CID 45217124
N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-propanamine
CID 45227860
ethyl 1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinecarboxylate
CID 45228162

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate (CID 26395980) is methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cnc(S(=O)(=O)C(C)C)n1CCC(C)C.
What is the InChIKey of methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is BLCHZAAHZIYYCE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-13(2)8-10-21-15(11-19-18(21)26(23,24)14(3)4)12-20-9-6-7-16(20)17(22)25-5/h11,13-14,16H,6-10,12H2,1-5H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26395980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).