[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone

C13H24N2O3 — CID 95342573

IUPAC[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCC[C@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1
InChIInChI=1S/C13H24N2O3/c1-2-12(16)9-14-4-6-15(7-5-14)13(17)11-3-8-18-10-11/h11-12,16H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyPBIFDEQZEMVZDW-RYUDHWBXSA-N
MW256.35 g/mol
LogP-0.06
Rot. Bonds4

About [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone

[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 95342573) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
PubChem CID95342573
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCC[C@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1
InChIInChI=1S/C13H24N2O3/c1-2-12(16)9-14-4-6-15(7-5-14)13(17)11-3-8-18-10-11/h11-12,16H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyPBIFDEQZEMVZDW-RYUDHWBXSA-N
XLogP-0.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Ethoxy-1-[4-(2-hydroxy-3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 53619020
[4-(2-Hydroxypropyl)piperazin-1-yl]-(oxolan-3-yl)methanone
CID 72142508
3-Hydroxy-2-methyl-1-morpholin-4-ylbutan-1-one
CID 53921830
(4-Methylpiperazin-1-yl)-(oxolan-3-yl)methanone
CID 61897383
1-[4-(Oxolane-3-carbonyl)piperazin-1-yl]ethanone
CID 110850278
(4-Hydroxy-1-methylpyrrolidin-3-yl)-morpholin-4-ylmethanone
CID 122450695
(4-methylpiperazin-1-yl)-[(3R)-oxolan-3-yl]methanone
CID 146267750
(3-Hydroxyoxolan-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 170181625
(4-Hydroxyoxolan-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 170181626
[4-(2-Hydroxy-3,3-dimethylbutyl)piperazin-1-yl]-(oxolan-3-yl)methanone
CID 53603391
1-[4-(2-Hydroxy-3,3-dimethylbutyl)piperazin-1-yl]-3-methoxy-2-methylpropan-1-one
CID 53603491
1-[4-(2-Hydroxy-3,3-dimethylbutyl)piperazin-1-yl]-3-methoxybutan-1-one
CID 53603979

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone (CID 95342573) is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone is CC[C@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1.
What is the InChIKey of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The InChIKey is PBIFDEQZEMVZDW-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-12(16)9-14-4-6-15(7-5-14)13(17)11-3-8-18-10-11/h11-12,16H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 256.35 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 95342573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).