methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate

C14H21NO4 — CID 69020340

IUPACmethyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate
SMILESCOC(=O)CCCC#CCN1C(=O)CCCC1CO
InChIInChI=1S/C14H21NO4/c1-19-14(18)9-4-2-3-5-10-15-12(11-16)7-6-8-13(15)17/h12,16H,2,4,6-11H2,1H3
InChIKeyMLDBRFQUMGXUNR-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.71
Rot. Bonds5

About methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate

methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate (PubChem CID 69020340) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate
PubChem CID69020340
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate
SMILESCOC(=O)CCCC#CCN1C(=O)CCCC1CO
InChIInChI=1S/C14H21NO4/c1-19-14(18)9-4-2-3-5-10-15-12(11-16)7-6-8-13(15)17/h12,16H,2,4,6-11H2,1H3
InChIKeyMLDBRFQUMGXUNR-UHFFFAOYSA-N
XLogP0.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
CID 69020325
methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate
CID 69020937
methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate
CID 69022439
methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate
CID 54478231
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate
CID 159525120
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555
methyl 2-[2-(2-fluoropropan-2-yl)-6-oxopiperidin-1-yl]acetate
CID 155453938
methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate
CID 14254900
methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate
CID 22592566
7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126177
7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126020

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate?
The IUPAC name of methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate (CID 69020340) is methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate.
What is the SMILES notation for methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate?
The canonical SMILES for methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate is COC(=O)CCCC#CCN1C(=O)CCCC1CO.
What is the InChIKey of methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate?
The InChIKey is MLDBRFQUMGXUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-19-14(18)9-4-2-3-5-10-15-12(11-16)7-6-8-13(15)17/h12,16H,2,4,6-11H2,1H3.
What are the key properties of methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate?
methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate has a molecular weight of 267.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate is sourced from PubChem (CID 69020340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).