(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one

C13H26N2O — CID 103831675

IUPAC(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one
SMILESCCCC[C@H](N)C(=O)N1CCCC(C)C1C
InChIInChI=1S/C13H26N2O/c1-4-5-8-12(14)13(16)15-9-6-7-10(2)11(15)3/h10-12H,4-9,14H2,1-3H3/t10?,11?,12-/m0/s1
InChIKeyAYJCJERTDHOUBY-MCIGGMRASA-N
MW226.36 g/mol
LogP2.15
Rot. Bonds4

About (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one

(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one (PubChem CID 103831675) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one
PubChem CID103831675
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one
SMILESCCCC[C@H](N)C(=O)N1CCCC(C)C1C
InChIInChI=1S/C13H26N2O/c1-4-5-8-12(14)13(16)15-9-6-7-10(2)11(15)3/h10-12H,4-9,14H2,1-3H3/t10?,11?,12-/m0/s1
InChIKeyAYJCJERTDHOUBY-MCIGGMRASA-N
XLogP2.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one?
The IUPAC name of (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one (CID 103831675) is (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one?
The canonical SMILES for (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one is CCCC[C@H](N)C(=O)N1CCCC(C)C1C.
What is the InChIKey of (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one?
The InChIKey is AYJCJERTDHOUBY-MCIGGMRASA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-5-8-12(14)13(16)15-9-6-7-10(2)11(15)3/h10-12H,4-9,14H2,1-3H3/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one?
(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one is sourced from PubChem (CID 103831675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).