methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate

C11H18N2O5 — CID 143618860

IUPACmethyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)CC(O)NC1=C(C(=O)OC)CNCC1
InChIInChI=1S/C11H18N2O5/c1-17-10(15)5-9(14)13-8-3-4-12-6-7(8)11(16)18-2/h9,12-14H,3-6H2,1-2H3
InChIKeyLPKQSIKGBNFPPB-UHFFFAOYSA-N
MW258.27 g/mol
LogP-1.12
Rot. Bonds5

About methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate

methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate (PubChem CID 143618860) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate
PubChem CID143618860
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Namemethyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)CC(O)NC1=C(C(=O)OC)CNCC1
InChIInChI=1S/C11H18N2O5/c1-17-10(15)5-9(14)13-8-3-4-12-6-7(8)11(16)18-2/h9,12-14H,3-6H2,1-2H3
InChIKeyLPKQSIKGBNFPPB-UHFFFAOYSA-N
XLogP-1.12
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate with MolForge

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Related Compounds

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CID 129045730
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CID 145044515
methyl 4-piperidin-4-yl-1,2,3,6-tetrahydropyridine-5-carboxylate
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methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
CID 159591316
methyl 2-methylcyclobutene-1-carboxylate
CID 21107903
dimethyl 3-(methoxymethyl)pentanedioate
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methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate (CID 143618860) is methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate is COC(=O)CC(O)NC1=C(C(=O)OC)CNCC1.
What is the InChIKey of methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate?
The InChIKey is LPKQSIKGBNFPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-17-10(15)5-9(14)13-8-3-4-12-6-7(8)11(16)18-2/h9,12-14H,3-6H2,1-2H3.
What are the key properties of methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate?
methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate has a molecular weight of 258.27 g/mol, XLogP of -1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxy-3-methoxy-3-oxopropyl)amino]-1,2,3,6-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 143618860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).