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

C14H28N2O2 — CID 83996058

IUPAC3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid
SMILESCC(C)CCNC1CC(C)CN(CCC(=O)O)C1
InChIInChI=1S/C14H28N2O2/c1-11(2)4-6-15-13-8-12(3)9-16(10-13)7-5-14(17)18/h11-13,15H,4-10H2,1-3H3,(H,17,18)
InChIKeyAPBBTNZRRHHXTC-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.81
Rot. Bonds7

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

3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid (PubChem CID 83996058) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid
PubChem CID83996058
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid
SMILESCC(C)CCNC1CC(C)CN(CCC(=O)O)C1
InChIInChI=1S/C14H28N2O2/c1-11(2)4-6-15-13-8-12(3)9-16(10-13)7-5-14(17)18/h11-13,15H,4-10H2,1-3H3,(H,17,18)
InChIKeyAPBBTNZRRHHXTC-UHFFFAOYSA-N
XLogP1.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-3-(piperidin-1-yl)propanoic acid
CID 303563
3-(1-Piperidinyl)alanine
CID 15347146
2-Amino-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 61743955
2-(Ethylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 65530051
2-Methyl-2-(propan-2-ylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 65530053
2-(Propylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 65531021
2-(Propan-2-ylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 65531990
2-(Methylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 65532759
2-[(3-Aminopiperidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996528
3,3,3-Trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid
CID 80996529
3,3,3-Trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid
CID 80996630
2-[[Ethyl(piperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 80996734

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid (CID 83996058) is 3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid is CC(C)CCNC1CC(C)CN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid?
The InChIKey is APBBTNZRRHHXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-11(2)4-6-15-13-8-12(3)9-16(10-13)7-5-14(17)18/h11-13,15H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid?
3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid has a molecular weight of 256.39 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 83996058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).