2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid

C17H32N2O2 — CID 104968645

IUPAC2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid
SMILESC[C@@H]1CCC[C@H](C)N1CCCCC(C)(NC1CC1)C(=O)O
InChIInChI=1S/C17H32N2O2/c1-13-7-6-8-14(2)19(13)12-5-4-11-17(3,16(20)21)18-15-9-10-15/h13-15,18H,4-12H2,1-3H3,(H,20,21)/t13-,14+,17?
InChIKeyNJHJIMRGHYENFX-VMZNBEPHSA-N
MW296.45 g/mol
LogP3.01
Rot. Bonds8

About 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid

2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid (PubChem CID 104968645) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid
PubChem CID104968645
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid
SMILESC[C@@H]1CCC[C@H](C)N1CCCCC(C)(NC1CC1)C(=O)O
InChIInChI=1S/C17H32N2O2/c1-13-7-6-8-14(2)19(13)12-5-4-11-17(3,16(20)21)18-15-9-10-15/h13-15,18H,4-12H2,1-3H3,(H,20,21)/t13-,14+,17?
InChIKeyNJHJIMRGHYENFX-VMZNBEPHSA-N
XLogP3.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid?
The IUPAC name of 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid (CID 104968645) is 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid is C[C@@H]1CCC[C@H](C)N1CCCCC(C)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid?
The InChIKey is NJHJIMRGHYENFX-VMZNBEPHSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-13-7-6-8-14(2)19(13)12-5-4-11-17(3,16(20)21)18-15-9-10-15/h13-15,18H,4-12H2,1-3H3,(H,20,21)/t13-,14+,17?.
What are the key properties of 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid?
2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid has a molecular weight of 296.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid is sourced from PubChem (CID 104968645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).