[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol

C16H21N3O2 — CID 110202984

IUPAC[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1cccc(CN2C[C@@H](CO)[C@H](c3nc(C)no3)C2)c1
InChIInChI=1S/C16H21N3O2/c1-11-4-3-5-13(6-11)7-19-8-14(10-20)15(9-19)16-17-12(2)18-21-16/h3-6,14-15,20H,7-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyYCXPRBKJGSHGMM-LSDHHAIUSA-N
MW287.36 g/mol
LogP1.89
Rot. Bonds4

About [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol

[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 110202984) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
PubChem CID110202984
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1cccc(CN2C[C@@H](CO)[C@H](c3nc(C)no3)C2)c1
InChIInChI=1S/C16H21N3O2/c1-11-4-3-5-13(6-11)7-19-8-14(10-20)15(9-19)16-17-12(2)18-21-16/h3-6,14-15,20H,7-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyYCXPRBKJGSHGMM-LSDHHAIUSA-N
XLogP1.89
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
CID 110202980
3-[[3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 156611385
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70785359
1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 110202926
[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110203009
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
3-tert-butyl-5-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 46956676
5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 75462107
2-(5-methyl-1,2,4-oxadiazol-3-yl)-4-[(3-methylphenyl)methyl]morpholine
CID 75482031
3-[[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methyl]benzamide
CID 129346925
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol;hydrochloride
CID 171149986

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol (CID 110202984) is [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol is Cc1cccc(CN2C[C@@H](CO)[C@H](c3nc(C)no3)C2)c1.
What is the InChIKey of [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is YCXPRBKJGSHGMM-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-4-3-5-13(6-11)7-19-8-14(10-20)15(9-19)16-17-12(2)18-21-16/h3-6,14-15,20H,7-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol?
[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 287.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 110202984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).