1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione

C17H31NO3 — CID 160820808

IUPAC1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione
SMILESCC(C)C(=O)CC(CO)C(=O)N1CCCC(C(C)(C)C)C1
InChIInChI=1S/C17H31NO3/c1-12(2)15(20)9-13(11-19)16(21)18-8-6-7-14(10-18)17(3,4)5/h12-14,19H,6-11H2,1-5H3
InChIKeyGCEANYCNTQUZCP-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.49
Rot. Bonds5

About 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione

1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione (PubChem CID 160820808) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione.

Molecular Properties

Compound Name1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione
PubChem CID160820808
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione
SMILESCC(C)C(=O)CC(CO)C(=O)N1CCCC(C(C)(C)C)C1
InChIInChI=1S/C17H31NO3/c1-12(2)15(20)9-13(11-19)16(21)18-8-6-7-14(10-18)17(3,4)5/h12-14,19H,6-11H2,1-5H3
InChIKeyGCEANYCNTQUZCP-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-tert-butylpiperidin-1-yl)propan-1-one
CID 59751403
3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 62727952
2-(aminomethyl)-1-(3-tert-butylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one
CID 107472687
2-amino-1-(4-tert-butylazepan-1-yl)pentan-1-one;hydrochloride
CID 119326049
2-amino-3-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 54936811
2-amino-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 60918464
1-(3-fluoropiperidin-1-yl)-2-methylpropan-1-one
CID 58812206
2-[1-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 104553178
2-[1-[(2S)-2-aminohexanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 107146398
4-amino-5-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]pentanoic acid
CID 64888148
2-amino-3-methoxy-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 81082796
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83197207

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione?
The IUPAC name of 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione (CID 160820808) is 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione.
What is the SMILES notation for 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione?
The canonical SMILES for 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione is CC(C)C(=O)CC(CO)C(=O)N1CCCC(C(C)(C)C)C1.
What is the InChIKey of 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione?
The InChIKey is GCEANYCNTQUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-12(2)15(20)9-13(11-19)16(21)18-8-6-7-14(10-18)17(3,4)5/h12-14,19H,6-11H2,1-5H3.
What are the key properties of 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione?
1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione has a molecular weight of 297.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpiperidin-1-yl)-2-(hydroxymethyl)-5-methylhexane-1,4-dione is sourced from PubChem (CID 160820808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).