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

C16H19NO2 — CID 11780164

IUPAC(3R,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-JSGCOSHPSA-N
MW257.33 g/mol
LogP2.24
Rot. Bonds2

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

(3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol (PubChem CID 11780164) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol
PubChem CID11780164
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3R,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-JSGCOSHPSA-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

(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpropan-1-one
CID 86102954
1-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methylbutan-2-ol
CID 10966030
(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930
4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole
CID 13047578
1-cyclohexyl-4-phenylbut-3-yne-1,2-diol
CID 134942948
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,2-diphenylethanone
CID 15892645
4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole
CID 13047584
(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,4-dimethyl-1-phenylpent-1-en-3-ol
CID 10869925
1-(1-hydroxy-3-phenylprop-2-ynyl)cyclobutan-1-ol
CID 141489932

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol?
The IUPAC name of (3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol (CID 11780164) is (3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol.
What is the SMILES notation for (3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol?
The canonical SMILES for (3R,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 (3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol?
The InChIKey is SVHJRMIPCCAMBL-JSGCOSHPSA-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 (3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol?
(3R,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 (3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol is sourced from PubChem (CID 11780164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).