(2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one

C16H30N2O3 — CID 95758847

IUPAC(2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
SMILESCCCCO[C@H](C)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1
InChIInChI=1S/C16H30N2O3/c1-3-4-12-21-13(2)16(20)18-10-8-17(9-11-18)14-6-5-7-15(14)19/h13-15,19H,3-12H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyJLTVDIQBXJOVFE-ILXRZTDVSA-N
MW298.43 g/mol
LogP1.25
Rot. Bonds6

About (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one

(2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one (PubChem CID 95758847) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
PubChem CID95758847
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name(2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
SMILESCCCCO[C@H](C)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1
InChIInChI=1S/C16H30N2O3/c1-3-4-12-21-13(2)16(20)18-10-8-17(9-11-18)14-6-5-7-15(14)19/h13-15,19H,3-12H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyJLTVDIQBXJOVFE-ILXRZTDVSA-N
XLogP1.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one (CID 95758847) is (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one is CCCCO[C@H](C)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1.
What is the InChIKey of (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one?
The InChIKey is JLTVDIQBXJOVFE-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-3-4-12-21-13(2)16(20)18-10-8-17(9-11-18)14-6-5-7-15(14)19/h13-15,19H,3-12H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one?
(2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one has a molecular weight of 298.43 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95758847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).