(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol

C15H27NO2 — CID 42589284

IUPAC(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
SMILESC#C[C@](C)(CC)OC[C@H](O)CN1CCCCCC1
InChIInChI=1S/C15H27NO2/c1-4-15(3,5-2)18-13-14(17)12-16-10-8-6-7-9-11-16/h1,14,17H,5-13H2,2-3H3/t14-,15-/m1/s1
InChIKeyTVQBBAJYUGACKD-HUUCEWRRSA-N
MW253.39 g/mol
LogP2.04
Rot. Bonds6

About (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol

(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol (PubChem CID 42589284) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
PubChem CID42589284
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
SMILESC#C[C@](C)(CC)OC[C@H](O)CN1CCCCCC1
InChIInChI=1S/C15H27NO2/c1-4-15(3,5-2)18-13-14(17)12-16-10-8-6-7-9-11-16/h1,14,17H,5-13H2,2-3H3/t14-,15-/m1/s1
InChIKeyTVQBBAJYUGACKD-HUUCEWRRSA-N
XLogP2.04
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 30726501
(2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
CID 35581687
ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate
CID 42589276
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589230
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589226
(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 35581643
1-[(2R)-2-hydroxy-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 42589268
(2S)-1-(4-ethylpiperazin-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
CID 30637661
1-(azonan-1-yl)butan-2-ol
CID 130671766
3-ethoxy-3-methyl-1-piperidin-1-ylbutan-2-ol
CID 129311438
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol (CID 42589284) is (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol is C#C[C@](C)(CC)OC[C@H](O)CN1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
The InChIKey is TVQBBAJYUGACKD-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-15(3,5-2)18-13-14(17)12-16-10-8-6-7-9-11-16/h1,14,17H,5-13H2,2-3H3/t14-,15-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol has a molecular weight of 253.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol is sourced from PubChem (CID 42589284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).