ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride

C12H17ClN2O3 — CID 15035112

IUPACethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
SMILESCCOC(=O)CCC[n+]1cccc(C(N)=O)c1.[Cl-]
InChIInChI=1S/C12H16N2O3.ClH/c1-2-17-11(15)6-4-8-14-7-3-5-10(9-14)12(13)16;/h3,5,7,9H,2,4,6,8H2,1H3,(H-,13,16);1H
InChIKeyYEGVUMZNMZJUKN-UHFFFAOYSA-N
MW272.73 g/mol
LogP-2.58
Rot. Bonds6

About ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride

ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride (PubChem CID 15035112) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride.

Molecular Properties

Compound Nameethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
PubChem CID15035112
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Nameethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
SMILESCCOC(=O)CCC[n+]1cccc(C(N)=O)c1.[Cl-]
InChIInChI=1S/C12H16N2O3.ClH/c1-2-17-11(15)6-4-8-14-7-3-5-10(9-14)12(13)16;/h3,5,7,9H,2,4,6,8H2,1H3,(H-,13,16);1H
InChIKeyYEGVUMZNMZJUKN-UHFFFAOYSA-N
XLogP-2.58
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate
CID 101228814
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
CID 7529007
ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
CID 126957622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride?
The IUPAC name of ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride (CID 15035112) is ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride.
What is the SMILES notation for ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride?
The canonical SMILES for ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride is CCOC(=O)CCC[n+]1cccc(C(N)=O)c1.[Cl-].
What is the InChIKey of ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride?
The InChIKey is YEGVUMZNMZJUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c1-2-17-11(15)6-4-8-14-7-3-5-10(9-14)12(13)16;/h3,5,7,9H,2,4,6,8H2,1H3,(H-,13,16);1H.
What are the key properties of ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride?
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride has a molecular weight of 272.73 g/mol, XLogP of -2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride is sourced from PubChem (CID 15035112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).