methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate

C14H20N3O4+ — CID 91460242

IUPACmethyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)[N+]2(CCO)CCNCC2)nc1
InChIInChI=1S/C14H20N3O4/c1-21-14(20)11-2-3-12(16-10-11)13(19)17(8-9-18)6-4-15-5-7-17/h2-3,10,15,18H,4-9H2,1H3/q+1
InChIKeyALMYXQRBIMYIEO-UHFFFAOYSA-N
MW294.33 g/mol
LogP-0.58
Rot. Bonds4

About methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate

methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate (PubChem CID 91460242) has the molecular formula C14H20N3O4+ and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate
PubChem CID91460242
Molecular FormulaC14H20N3O4+
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Namemethyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)[N+]2(CCO)CCNCC2)nc1
InChIInChI=1S/C14H20N3O4/c1-21-14(20)11-2-3-12(16-10-11)13(19)17(8-9-18)6-4-15-5-7-17/h2-3,10,15,18H,4-9H2,1H3/q+1
InChIKeyALMYXQRBIMYIEO-UHFFFAOYSA-N
XLogP-0.58
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dipropyl isocinchomeronate
CID 8693
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
Kdm5-C70
CID 90094283
Diethyl 2,5-pyridinedicarboxylate
CID 254728
6-Hydroxymethyl-nicotinic acid methyl ester
CID 789414
Methyl 6-formylpyridine-3-carboxylate
CID 586269
Methyl 2-[[[2-[[2-(dimethylamino)ethyl]ethylamino]-2-oxoethyl]amino]methyl]-4-pyridinecarboxylate
CID 90094442
6-(Methoxycarbonyl)pyridine-3-carboxylic acid
CID 579631
5-(Ethoxycarbonyl)pyridine-2-carboxylic acid
CID 592087
ethyl 3,5-dimethyl-4-((pyridin-2-ylmethyl)carbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
ethyl 1,3,5-trimethyl-4-{[(pyridin-3-ylmethyl)amino]carbonyl}-1H-pyrrole-2-carboxylate
CID 3242268

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate (CID 91460242) is methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)[N+]2(CCO)CCNCC2)nc1.
What is the InChIKey of methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is ALMYXQRBIMYIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O4/c1-21-14(20)11-2-3-12(16-10-11)13(19)17(8-9-18)6-4-15-5-7-17/h2-3,10,15,18H,4-9H2,1H3/q+1.
What are the key properties of methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate?
methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 294.33 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(2-hydroxyethyl)piperazin-1-ium-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 91460242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).