(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol

C15H28N2O3 — CID 30726501

IUPAC(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
SMILESC#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(CCO)CC1
InChIInChI=1S/C15H28N2O3/c1-4-15(3,5-2)20-13-14(19)12-17-8-6-16(7-9-17)10-11-18/h1,14,18-19H,5-13H2,2-3H3/t14-,15-/m0/s1
InChIKeyVHMJFQVMQZCSNY-GJZGRUSLSA-N
MW284.40 g/mol
LogP-0.22
Rot. Bonds8

About (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol

(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol (PubChem CID 30726501) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
PubChem CID30726501
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
SMILESC#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(CCO)CC1
InChIInChI=1S/C15H28N2O3/c1-4-15(3,5-2)20-13-14(19)12-17-8-6-16(7-9-17)10-11-18/h1,14,18-19H,5-13H2,2-3H3/t14-,15-/m0/s1
InChIKeyVHMJFQVMQZCSNY-GJZGRUSLSA-N
XLogP-0.22
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589284
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
(2S)-1-(4-ethylpiperazin-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
CID 30637661
(2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
CID 35581687
1-[(2R)-2-hydroxy-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 42589268
1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16958263
(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 35581643
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 48966438
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 111116658
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
The IUPAC name of (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol (CID 30726501) is (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol is C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(CCO)CC1.
What is the InChIKey of (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
The InChIKey is VHMJFQVMQZCSNY-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-15(3,5-2)20-13-14(19)12-17-8-6-16(7-9-17)10-11-18/h1,14,18-19H,5-13H2,2-3H3/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol has a molecular weight of 284.40 g/mol, XLogP of -0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol is sourced from PubChem (CID 30726501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).