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

C19H28N2O2 — CID 97005626

IUPAC(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one
SMILESCc1ccc([C@H](C)C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cc1
InChIInChI=1S/C19H28N2O2/c1-14-6-8-16(9-7-14)15(2)19(23)21-12-10-20(11-13-21)17-4-3-5-18(17)22/h6-9,15,17-18,22H,3-5,10-13H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyNWLQTERQUMABPV-SZMVWBNQSA-N
MW316.44 g/mol
LogP2.16
Rot. Bonds3

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

(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one (PubChem CID 97005626) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one
PubChem CID97005626
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one
SMILESCc1ccc([C@H](C)C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cc1
InChIInChI=1S/C19H28N2O2/c1-14-6-8-16(9-7-14)15(2)19(23)21-12-10-20(11-13-21)17-4-3-5-18(17)22/h6-9,15,17-18,22H,3-5,10-13H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyNWLQTERQUMABPV-SZMVWBNQSA-N
XLogP2.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one with MolForge

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Related Compounds

(2R)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-2-propan-2-ylsulfonylpropan-1-one
CID 124742277
(2,5-dimethylphenyl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759044
1-[4-(2-hydroxycyclopentyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 167918207
(2R)-2-butoxy-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 124732296
(2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95758847
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
trans-(1S,2S)-2-[4-(4-methylphenyl)piperidin-1-yl]cyclohexan-1-ol
CID 132850025
[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 95758944
2-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
CID 51585045
2-[(2S)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759342
2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759344
(3R)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-3-phenylpentan-1-one
CID 124859480

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one?
The IUPAC name of (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one (CID 97005626) is (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one is Cc1ccc([C@H](C)C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cc1.
What is the InChIKey of (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one?
The InChIKey is NWLQTERQUMABPV-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14-6-8-16(9-7-14)15(2)19(23)21-12-10-20(11-13-21)17-4-3-5-18(17)22/h6-9,15,17-18,22H,3-5,10-13H2,1-2H3/t15-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one?
(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one has a molecular weight of 316.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 97005626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).