(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol

C13H23NO2 — CID 35581643

IUPAC(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol
SMILESC#CCC(C)(C)OC[C@H](O)CN1CCCC1
InChIInChI=1S/C13H23NO2/c1-4-7-13(2,3)16-11-12(15)10-14-8-5-6-9-14/h1,12,15H,5-11H2,2-3H3/t12-/m1/s1
InChIKeySFGJKWKWBLUPND-GFCCVEGCSA-N
MW225.33 g/mol
LogP1.26
Rot. Bonds6

About (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol

(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 35581643) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID35581643
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol
SMILESC#CCC(C)(C)OC[C@H](O)CN1CCCC1
InChIInChI=1S/C13H23NO2/c1-4-7-13(2,3)16-11-12(15)10-14-8-5-6-9-14/h1,12,15H,5-11H2,2-3H3/t12-/m1/s1
InChIKeySFGJKWKWBLUPND-GFCCVEGCSA-N
XLogP1.26
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.26
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)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
CID 35581687
(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
CID 51680092
(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
CID 100811217
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
CID 35581605
(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589284
(2S)-1-(4-ethylpiperazin-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
CID 30637661
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 30726501
1-[(2-methylpropan-2-yl)oxy]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898534
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 48966438
(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 97210895
ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate
CID 42589276

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol (CID 35581643) is (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol is C#CCC(C)(C)OC[C@H](O)CN1CCCC1.
What is the InChIKey of (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is SFGJKWKWBLUPND-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-7-13(2,3)16-11-12(15)10-14-8-5-6-9-14/h1,12,15H,5-11H2,2-3H3/t12-/m1/s1.
What are the key properties of (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol?
(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 225.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 35581643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).