3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate

C9H18N2O2 — CID 29020537

IUPAC3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate
SMILESCN1CCC([NH2+]CCC(=O)[O-])CC1
InChIInChI=1S/C9H18N2O2/c1-11-6-3-8(4-7-11)10-5-2-9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyRTMGYBJQLQUCJF-UHFFFAOYSA-N
MW186.25 g/mol
LogP-2.22
Rot. Bonds4

About 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate

3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate (PubChem CID 29020537) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate.

Molecular Properties

Compound Name3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate
PubChem CID29020537
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate
SMILESCN1CCC([NH2+]CCC(=O)[O-])CC1
InChIInChI=1S/C9H18N2O2/c1-11-6-3-8(4-7-11)10-5-2-9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyRTMGYBJQLQUCJF-UHFFFAOYSA-N
XLogP-2.22
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(4-aminopiperidin-1-yl)propanoate dihydrochloride
CID 57436991
Methyl 2,2-dimethyl-3-[(piperidin-4-yl)amino]propanoate
CID 139022432
2,2-Dimethyl-3-((piperidin-4-yl)amino)propanoic acid dihydrochloride
CID 139026367
Methyl 3-(4-aminopiperidin-1-yl)propanoate
CID 18969347
Methyl 1-(piperidin-4-yl)azetidine-3-carboxylate
CID 156620432
CID 4608507
CID 4608507
Butanoic acid, 3-((3-(2-methyl-1-piperidinyl)propyl)amino)-
CID 56146
Methyl 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]propanoate
CID 43774757
3-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]amino]propanoic acid
CID 43774865
Ethyl 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]propanoate
CID 61961756
2,2-Dimethyl-3-[(piperidin-4-yl)amino]propanoic acid
CID 139026368
Methyl 3-piperidin-1-ium-1-ylpropanoate
CID 5151976

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate?
The IUPAC name of 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate (CID 29020537) is 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate.
What is the SMILES notation for 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate?
The canonical SMILES for 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate is CN1CCC([NH2+]CCC(=O)[O-])CC1.
What is the InChIKey of 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate?
The InChIKey is RTMGYBJQLQUCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-11-6-3-8(4-7-11)10-5-2-9(12)13/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate?
3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate has a molecular weight of 186.25 g/mol, XLogP of -2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-4-yl)azaniumyl]propanoate is sourced from PubChem (CID 29020537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).