(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol

C15H22N2O2 — CID 93177696

IUPAC(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
SMILESCC[C@H](O)CN(C)C[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C15H22N2O2/c1-3-13(18)10-17(2)11-14-9-15(16-19-14)12-7-5-4-6-8-12/h4-8,13-14,18H,3,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyPGUBUSZXBGFZBV-KBPBESRZSA-N
MW262.35 g/mol
LogP1.88
Rot. Bonds6

About (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol

(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol (PubChem CID 93177696) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
PubChem CID93177696
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
SMILESCC[C@H](O)CN(C)C[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C15H22N2O2/c1-3-13(18)10-17(2)11-14-9-15(16-19-14)12-7-5-4-6-8-12/h4-8,13-14,18H,3,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyPGUBUSZXBGFZBV-KBPBESRZSA-N
XLogP1.88
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol with MolForge

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Related Compounds

9,9-Dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide
CID 56649608
N-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,2-dimethylpropanamide
CID 46137947
N,N-dimethyl-1-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine
CID 56648505
1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-N,N-dimethylmethanamine
CID 56648594
5-Methyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 56648685
3-Benzyl-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 56648692
[(1R,2S)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexyl]methanol
CID 118729879
[(1S,2R)-2-[2-(benzhydrylideneamino)oxyethyl-methylamino]cyclohexyl]methanol
CID 118729880
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-phenylpropan-2-ol
CID 24714244
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol
CID 24714481
1-{Methyl[(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amino}pentan-2-OL
CID 24714490
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]hex-5-en-2-ol
CID 24714718

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol?
The IUPAC name of (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol (CID 93177696) is (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol?
The canonical SMILES for (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol is CC[C@H](O)CN(C)C[C@@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol?
The InChIKey is PGUBUSZXBGFZBV-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-13(18)10-17(2)11-14-9-15(16-19-14)12-7-5-4-6-8-12/h4-8,13-14,18H,3,9-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol?
(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol has a molecular weight of 262.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol is sourced from PubChem (CID 93177696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).