(3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol

C16H19NO2 — CID 11832075

IUPAC(3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol
SMILESC[C@H](C1=NC(C)(C)CO1)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-12(15-17-16(2,3)11-19-15)14(18)10-9-13-7-5-4-6-8-13/h4-8,12,14,18H,11H2,1-3H3/t12-,14+/m0/s1
InChIKeySVHJRMIPCCAMBL-GXTWGEPZSA-N
MW257.33 g/mol
LogP2.24
Rot. Bonds2

About (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol

(3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol (PubChem CID 11832075) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol
PubChem CID11832075
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol
SMILESC[C@H](C1=NC(C)(C)CO1)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-12(15-17-16(2,3)11-19-15)14(18)10-9-13-7-5-4-6-8-13/h4-8,12,14,18H,11H2,1-3H3/t12-,14+/m0/s1
InChIKeySVHJRMIPCCAMBL-GXTWGEPZSA-N
XLogP2.24
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-Phenylethyl)-4,4(5H)-oxazoledimethanol
CID 1511173
((4S,5S)-2-Phenylethynyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394682
4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methyl-5-phenylpentan-2-ol
CID 134905112
4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole
CID 10858130
(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,4-dimethyl-1-phenylpent-1-en-3-ol
CID 10869925
(Z)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,4-dimethyl-1-phenylpent-1-en-3-ol
CID 10913177
(Z)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methyl-4-phenylbut-3-en-2-ol
CID 11043480
(E,2S)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylbut-3-en-2-ol
CID 102021368
(E)-1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol
CID 59739705
1-(3,6-Diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-phenylbut-2-en-1-ol
CID 72371519
(E)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylbut-3-en-2-ol
CID 10944696
(E)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methyl-4-phenylbut-3-en-2-ol
CID 11021597

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol?
The IUPAC name of (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol (CID 11832075) is (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol.
What is the SMILES notation for (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol?
The canonical SMILES for (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol is C[C@H](C1=NC(C)(C)CO1)[C@H](O)C#Cc1ccccc1.
What is the InChIKey of (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol?
The InChIKey is SVHJRMIPCCAMBL-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12(15-17-16(2,3)11-19-15)14(18)10-9-13-7-5-4-6-8-13/h4-8,12,14,18H,11H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol?
(3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol has a molecular weight of 257.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol is sourced from PubChem (CID 11832075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).