(2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one

C16H30N2O2 — CID 125146700

IUPAC(2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one
SMILESC[C@@H]1CCC[C@H](O[C@@H](C)C(=O)N2CCCC[C@H]2CN)C1
InChIInChI=1S/C16H30N2O2/c1-12-6-5-8-15(10-12)20-13(2)16(19)18-9-4-3-7-14(18)11-17/h12-15H,3-11,17H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyNZPFZDVHLALBGZ-QPSCCSFWSA-N
MW282.43 g/mol
LogP2.31
Rot. Bonds4

About (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one

(2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one (PubChem CID 125146700) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one
PubChem CID125146700
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name(2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one
SMILESC[C@@H]1CCC[C@H](O[C@@H](C)C(=O)N2CCCC[C@H]2CN)C1
InChIInChI=1S/C16H30N2O2/c1-12-6-5-8-15(10-12)20-13(2)16(19)18-9-4-3-7-14(18)11-17/h12-15H,3-11,17H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyNZPFZDVHLALBGZ-QPSCCSFWSA-N
XLogP2.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one with MolForge

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxyethanone
CID 126791024
1-[2-(aminomethyl)piperidin-1-yl]-2,3-dimethylbutan-1-one;hydrochloride
CID 119466546
(2R)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]propanamide
CID 99104158
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 58333551
1-[2-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119466300
(2R)-1-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-[(1R,3R)-3-methylcyclohexyl]oxypropan-1-one
CID 124721602
(2S)-N-cycloheptyl-2-[(1R,3R)-3-methylcyclohexyl]oxypropanamide
CID 99808546
3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid
CID 125149689
(2R)-2-amino-1-[2-(aminomethyl)-4-methylpiperidin-1-yl]propan-1-one;hydrochloride
CID 130743724
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 119466790
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride
CID 119634107

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one (CID 125146700) is (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one is C[C@@H]1CCC[C@H](O[C@@H](C)C(=O)N2CCCC[C@H]2CN)C1.
What is the InChIKey of (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one?
The InChIKey is NZPFZDVHLALBGZ-QPSCCSFWSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-12-6-5-8-15(10-12)20-13(2)16(19)18-9-4-3-7-14(18)11-17/h12-15H,3-11,17H2,1-2H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one?
(2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one has a molecular weight of 282.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-[(1S,3R)-3-methylcyclohexyl]oxypropan-1-one is sourced from PubChem (CID 125146700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).