1-propylpiperidin-1-ium-4-carboxylate

C9H17NO2 — CID 26667114

IUPAC1-propylpiperidin-1-ium-4-carboxylate
SMILESCCC[NH+]1CCC(C(=O)[O-])CC1
InChIInChI=1S/C9H17NO2/c1-2-5-10-6-3-8(4-7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyCYYYEBBPKYUXKT-UHFFFAOYSA-N
MW171.24 g/mol
LogP-1.56
Rot. Bonds3

About 1-propylpiperidin-1-ium-4-carboxylate

1-propylpiperidin-1-ium-4-carboxylate (PubChem CID 26667114) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-propylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-propylpiperidin-1-ium-4-carboxylate
PubChem CID26667114
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-propylpiperidin-1-ium-4-carboxylate
SMILESCCC[NH+]1CCC(C(=O)[O-])CC1
InChIInChI=1S/C9H17NO2/c1-2-5-10-6-3-8(4-7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyCYYYEBBPKYUXKT-UHFFFAOYSA-N
XLogP-1.56
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-3-oxopropyl)piperidin-1-ium-4-carboxylate
CID 7219922
1-pentylpiperidin-1-ium-4-carboxamide
CID 86308802
1-octyl-4-propylpiperidin-1-ium acetate
CID 171569689
1-heptyl-4-propylpiperidin-1-ium acetate
CID 171571623
indium(3+);tris(4-methylcyclohexane-1-carboxylate)
CID 22604168
trisodium;cyclopropanecarboxylate
CID 141381064
1-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-ium-4-carboxylate
CID 39356996
azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate
CID 163546448
4-pentylcyclohexane-1-carboxylate
CID 6993970
2-cyano-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 7162022
1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate
CID 7081646
1-ethylpiperidine-4-carboxylate
CID 22406282

Frequently Asked Questions

What is the IUPAC name of 1-propylpiperidin-1-ium-4-carboxylate?
The IUPAC name of 1-propylpiperidin-1-ium-4-carboxylate (CID 26667114) is 1-propylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-propylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-propylpiperidin-1-ium-4-carboxylate is CCC[NH+]1CCC(C(=O)[O-])CC1.
What is the InChIKey of 1-propylpiperidin-1-ium-4-carboxylate?
The InChIKey is CYYYEBBPKYUXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-5-10-6-3-8(4-7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 1-propylpiperidin-1-ium-4-carboxylate?
1-propylpiperidin-1-ium-4-carboxylate has a molecular weight of 171.24 g/mol, XLogP of -1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 26667114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).