(1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate

C14H19NO3 — CID 3063992

IUPAC(1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate
SMILESCC#CC(O)(C#CC)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C14H19NO3/c1-4-8-14(17,9-5-2)13(16)18-12-6-10-15(3)11-7-12/h12,17H,6-7,10-11H2,1-3H3
InChIKeyPJWQCCFSMZZYBL-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.40
Rot. Bonds2

About (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate

(1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate (PubChem CID 3063992) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate
PubChem CID3063992
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate
SMILESCC#CC(O)(C#CC)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C14H19NO3/c1-4-8-14(17,9-5-2)13(16)18-12-6-10-15(3)11-7-12/h12,17H,6-7,10-11H2,1-3H3
InChIKeyPJWQCCFSMZZYBL-UHFFFAOYSA-N
XLogP0.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methylpiperidin-4-yl) 3-amino-2-hydroxy-2-methylpropanoate
CID 66172845
(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate
CID 13371161
bis(1-methylpiperidin-4-yl) carbonate;hydrochloride
CID 175100790
2-hydroxypropan-2-yl 1-methylpiperidine-4-carboxylate
CID 174993890
(1-methylpiperidin-4-yl) 2-sulfanylpropanoate
CID 107018228
(1-methylpiperidin-4-yl) (2R)-2-amino-2-phenylacetate
CID 61284960
(1-methylpiperidin-4-yl) 1-amino-4-methylcyclohexane-1-carboxylate
CID 61283415
(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
CID 68972419
cyclobutyl 4-methylpiperazine-1-carboxylate
CID 131024600
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
tert-butyl 4-(1-methylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 59506078
(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
CID 92855542

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate (CID 3063992) is (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate is CC#CC(O)(C#CC)C(=O)OC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate?
The InChIKey is PJWQCCFSMZZYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-8-14(17,9-5-2)13(16)18-12-6-10-15(3)11-7-12/h12,17H,6-7,10-11H2,1-3H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate?
(1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate has a molecular weight of 249.31 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate is sourced from PubChem (CID 3063992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).