3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid

C16H32N2O2 — CID 83996060

IUPAC3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid
SMILESCCCC1CC(NCCC(C)C)CN(CCC(=O)O)C1
InChIInChI=1S/C16H32N2O2/c1-4-5-14-10-15(17-8-6-13(2)3)12-18(11-14)9-7-16(19)20/h13-15,17H,4-12H2,1-3H3,(H,19,20)
InChIKeyZRAUJEQELAJQGP-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.59
Rot. Bonds9

About 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid

3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid (PubChem CID 83996060) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid
PubChem CID83996060
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid
SMILESCCCC1CC(NCCC(C)C)CN(CCC(=O)O)C1
InChIInChI=1S/C16H32N2O2/c1-4-5-14-10-15(17-8-6-13(2)3)12-18(11-14)9-7-16(19)20/h13-15,17H,4-12H2,1-3H3,(H,19,20)
InChIKeyZRAUJEQELAJQGP-UHFFFAOYSA-N
XLogP2.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(methylamino)-5-propylpiperidin-1-yl]propanoic acid
CID 83990005
3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid
CID 83996058
3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid
CID 83995532
3-[1-butyl-5-(propylamino)piperidin-3-yl]propanoic acid
CID 83990902
2-[3-(2-hydroxyethyl)-5-(3-methylbutylamino)piperidin-1-yl]acetic acid
CID 83996082
2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile
CID 83996107
methyl 3-[1-ethyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
CID 83995572
2-[1-(cyclopropylmethyl)-5-(3-methylbutylamino)piperidin-3-yl]acetic acid
CID 83995994
3-[5-(2,2-dimethylpropylamino)-1-propylpiperidin-3-yl]propanoic acid
CID 83994909
methyl 5-(3-methylbutylamino)-1-propylpiperidine-3-carboxylate
CID 83995596
1-cyclopentyl-N-(3-methylbutyl)-5-propylpiperidin-3-amine
CID 83995902
3-[5-(cyclopentylmethylamino)-1-propylpiperidin-3-yl]propanoic acid
CID 83997675

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid (CID 83996060) is 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid is CCCC1CC(NCCC(C)C)CN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid?
The InChIKey is ZRAUJEQELAJQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-4-5-14-10-15(17-8-6-13(2)3)12-18(11-14)9-7-16(19)20/h13-15,17H,4-12H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid?
3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid has a molecular weight of 284.44 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 83996060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).