2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol

C16H21N3O3 — CID 167755738

IUPAC2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2noc([C@H]3OCC[C@H]3CN)n2)cc1
InChIInChI=1S/C16H21N3O3/c1-16(2,20)12-5-3-10(4-6-12)14-18-15(22-19-14)13-11(9-17)7-8-21-13/h3-6,11,13,20H,7-9,17H2,1-2H3/t11-,13-/m0/s1
InChIKeyBTDVJPCKXVZFIH-AAEUAGOBSA-N
MW303.36 g/mol
LogP2.00
Rot. Bonds4

About 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol

2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol (PubChem CID 167755738) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol
PubChem CID167755738
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2noc([C@H]3OCC[C@H]3CN)n2)cc1
InChIInChI=1S/C16H21N3O3/c1-16(2,20)12-5-3-10(4-6-12)14-18-15(22-19-14)13-11(9-17)7-8-21-13/h3-6,11,13,20H,7-9,17H2,1-2H3/t11-,13-/m0/s1
InChIKeyBTDVJPCKXVZFIH-AAEUAGOBSA-N
XLogP2.00
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol with MolForge

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Related Compounds

[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 56770489
3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99964220
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358
3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 81424995
[2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 106847644
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
3-tert-butyl-5-[(2S,3S)-3-(pyrazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole
CID 128992897
ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627
3-(1H-indol-6-yl)-5-[(2S,3S)-3-propan-2-yloxolan-2-yl]-1,2,4-oxadiazole
CID 126809801
1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]ethane-1,2-diamine
CID 146425401
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760259

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol (CID 167755738) is 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2noc([C@H]3OCC[C@H]3CN)n2)cc1.
What is the InChIKey of 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol?
The InChIKey is BTDVJPCKXVZFIH-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,20)12-5-3-10(4-6-12)14-18-15(22-19-14)13-11(9-17)7-8-21-13/h3-6,11,13,20H,7-9,17H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol?
2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol has a molecular weight of 303.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(2S,3S)-3-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 167755738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).