1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C15H28N4O3S — CID 134702064

IUPAC1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCCCCc1ncc(CN2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)[nH]1
InChIInChI=1S/C15H28N4O3S/c1-4-5-6-15-16-7-13(17-15)9-19-8-12(14(20)10-19)11-23(21,22)18(2)3/h7,12,14,20H,4-6,8-11H2,1-3H3,(H,16,17)/t12-,14+/m0/s1
InChIKeyFLKZTMVAOQVKJX-GXTWGEPZSA-N
MW344.48 g/mol
LogP0.44
Rot. Bonds8

About 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134702064) has the molecular formula C15H28N4O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134702064
Molecular FormulaC15H28N4O3S
Molecular Weight344.48 g/mol
Exact Mass344.19
IUPAC Name1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCCCCc1ncc(CN2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)[nH]1
InChIInChI=1S/C15H28N4O3S/c1-4-5-6-15-16-7-13(17-15)9-19-8-12(14(20)10-19)11-23(21,22)18(2)3/h7,12,14,20H,4-6,8-11H2,1-3H3,(H,16,17)/t12-,14+/m0/s1
InChIKeyFLKZTMVAOQVKJX-GXTWGEPZSA-N
XLogP0.44
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134710194
4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
CID 110147087
1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705370
(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-amine
CID 72862184
1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137313987
1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134708727
(2R)-4-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N,2-trimethylmorpholine-2-carboxamide
CID 124982186
(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56885703
1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714467
1-(benzenesulfonyl)-4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazine
CID 56906121
1-[(3R,4R)-4-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134701493
1-[(3R,4R)-4-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706006

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134702064) is 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CCCCc1ncc(CN2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)[nH]1.
What is the InChIKey of 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is FLKZTMVAOQVKJX-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H28N4O3S/c1-4-5-6-15-16-7-13(17-15)9-19-8-12(14(20)10-19)11-23(21,22)18(2)3/h7,12,14,20H,4-6,8-11H2,1-3H3,(H,16,17)/t12-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 344.48 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134702064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).