6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid

C17H34N2O2 — CID 104968568

IUPAC6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(C)(CCCCN1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C17H34N2O2/c1-13(2)18-17(5,16(20)21)11-6-7-12-19-14(3)9-8-10-15(19)4/h13-15,18H,6-12H2,1-5H3,(H,20,21)/t14-,15+,17?
InChIKeyIIEDLVBOGWWSRL-FKEKPDDDSA-N
MW298.47 g/mol
LogP3.26
Rot. Bonds8

About 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid

6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid (PubChem CID 104968568) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid
PubChem CID104968568
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Name6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(C)(CCCCN1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C17H34N2O2/c1-13(2)18-17(5,16(20)21)11-6-7-12-19-14(3)9-8-10-15(19)4/h13-15,18H,6-12H2,1-5H3,(H,20,21)/t14-,15+,17?
InChIKeyIIEDLVBOGWWSRL-FKEKPDDDSA-N
XLogP3.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid
CID 104968645
4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 83221191
5-(2,4-dimethylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 62331085
5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 104969013
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 104960236
2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)hexanoic acid
CID 62974040
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-ethyl-2-(propan-2-ylamino)pentan-1-ol
CID 106809903
5-(3-ethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 113418654
5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 104691702
5-[cyclobutylmethyl(ethyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 107401112
2-amino-6-(2,6-dimethylpiperidin-1-yl)-2-methylhexan-1-ol
CID 64797401
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentanoic acid
CID 28972400

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid?
The IUPAC name of 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid (CID 104968568) is 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid is CC(C)NC(C)(CCCCN1[C@H](C)CCC[C@@H]1C)C(=O)O.
What is the InChIKey of 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid?
The InChIKey is IIEDLVBOGWWSRL-FKEKPDDDSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-13(2)18-17(5,16(20)21)11-6-7-12-19-14(3)9-8-10-15(19)4/h13-15,18H,6-12H2,1-5H3,(H,20,21)/t14-,15+,17?.
What are the key properties of 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid?
6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid has a molecular weight of 298.47 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 104968568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).