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

C14H28N2O2 — CID 83995532

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

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

3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid (PubChem CID 83995532) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid
PubChem CID83995532
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid
SMILESCC(C)CCNC1CC(CCC(=O)O)CN(C)C1
InChIInChI=1S/C14H28N2O2/c1-11(2)6-7-15-13-8-12(4-5-14(17)18)9-16(3)10-13/h11-13,15H,4-10H2,1-3H3,(H,17,18)
InChIKeyHHYUXDZPMTYUSP-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

3-[5-(ethylamino)-1-methylpiperidin-3-yl]propanoic acid
CID 83990161
3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid
CID 83996060
2-[3-(2-hydroxyethyl)-5-(3-methylbutylamino)piperidin-1-yl]acetic acid
CID 83996082
2-[5-(3-methylbutylamino)-1-propan-2-ylpiperidin-3-yl]acetic acid
CID 83995675
3-[3-methyl-5-(3-methylbutylamino)piperidin-1-yl]propanoic acid
CID 83996058
methyl 3-[1-ethyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
CID 83995572
3-[1-(cyclopropylmethyl)-5-(2-methylpropylamino)piperidin-3-yl]propanoic acid
CID 83994612
2-[1-(cyclopropylmethyl)-5-(3-methylbutylamino)piperidin-3-yl]acetic acid
CID 83995994
3-[1-butyl-5-(propylamino)piperidin-3-yl]propanoic acid
CID 83990902
methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
CID 83995757
3-[5-(methylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid
CID 83989667
3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid
CID 83992910

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid (CID 83995532) is 3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid is CC(C)CCNC1CC(CCC(=O)O)CN(C)C1.
What is the InChIKey of 3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid?
The InChIKey is HHYUXDZPMTYUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-11(2)6-7-15-13-8-12(4-5-14(17)18)9-16(3)10-13/h11-13,15H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid?
3-[1-methyl-5-(3-methylbutylamino)piperidin-3-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-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83995532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).