cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate

C11H18NO2+ — CID 101030548

IUPACcyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate
SMILESC[N+]1(C)CCC=C(C(=O)OC2CC2)C1
InChIInChI=1S/C11H18NO2/c1-12(2)7-3-4-9(8-12)11(13)14-10-5-6-10/h4,10H,3,5-8H2,1-2H3/q+1
InChIKeyOVEFDDOAUFERTI-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.10
Rot. Bonds2

About cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate

cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate (PubChem CID 101030548) has the molecular formula C11H18NO2+ and a molecular weight of 196.27 g/mol. Its IUPAC name is cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate.

Molecular Properties

Compound Namecyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate
PubChem CID101030548
Molecular FormulaC11H18NO2+
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Namecyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate
SMILESC[N+]1(C)CCC=C(C(=O)OC2CC2)C1
InChIInChI=1S/C11H18NO2/c1-12(2)7-3-4-9(8-12)11(13)14-10-5-6-10/h4,10H,3,5-8H2,1-2H3/q+1
InChIKeyOVEFDDOAUFERTI-UHFFFAOYSA-N
XLogP1.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 130634533
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CID 163725356
dicyclohexyl furan-3,4-dicarboxylate
CID 71348415
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
dicyclohexyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 14121494
cyclobutyl 2-amino-3,5-dimethylbenzoate
CID 63112719
1,4-dioxaspiro[4.5]decan-8-yl cyclohexene-1-carboxylate
CID 75511359
(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
CID 56610032
cyclopropyl 4-fluorobenzoate
CID 126986458
cyclopropyl 4-hydroxybenzoate
CID 175929910

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate?
The IUPAC name of cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate (CID 101030548) is cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate.
What is the SMILES notation for cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate?
The canonical SMILES for cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate is C[N+]1(C)CCC=C(C(=O)OC2CC2)C1.
What is the InChIKey of cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate?
The InChIKey is OVEFDDOAUFERTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO2/c1-12(2)7-3-4-9(8-12)11(13)14-10-5-6-10/h4,10H,3,5-8H2,1-2H3/q+1.
What are the key properties of cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate?
cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate has a molecular weight of 196.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate is sourced from PubChem (CID 101030548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).