(2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate

C8H13NO2 — CID 14056370

IUPAC(2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate
SMILESC[N+]1(C)CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C8H13NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h3-4,7H,5-6H2,1-2H3/t7-/m0/s1
InChIKeyDEVWOKYKYBBNKU-ZETCQYMHSA-N
MW155.20 g/mol
LogP-0.86
Rot. Bonds1

About (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate

(2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate (PubChem CID 14056370) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate
PubChem CID14056370
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate
SMILESC[N+]1(C)CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C8H13NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h3-4,7H,5-6H2,1-2H3/t7-/m0/s1
InChIKeyDEVWOKYKYBBNKU-ZETCQYMHSA-N
XLogP-0.86
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate?
The IUPAC name of (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate (CID 14056370) is (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate.
What is the SMILES notation for (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate?
The canonical SMILES for (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate is C[N+]1(C)CC=CC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate?
The InChIKey is DEVWOKYKYBBNKU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h3-4,7H,5-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate?
(2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of -0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 14056370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).