dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate

C13H19NO4 — CID 101436942

IUPACdimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)N1CCCCC1
InChIInChI=1S/C13H19NO4/c1-4-8-13(11(15)17-2,12(16)18-3)14-9-6-5-7-10-14/h1H,5-10H2,2-3H3
InChIKeyZECNKIPIOCOQGU-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.58
Rot. Bonds4

About dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate

dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate (PubChem CID 101436942) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate
PubChem CID101436942
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namedimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)N1CCCCC1
InChIInChI=1S/C13H19NO4/c1-4-8-13(11(15)17-2,12(16)18-3)14-9-6-5-7-10-14/h1H,5-10H2,2-3H3
InChIKeyZECNKIPIOCOQGU-UHFFFAOYSA-N
XLogP0.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate
CID 101436943
Diethyl 2-methyl-2-piperidin-1-ylpropanedioate
CID 57180596
Diethyl 2-ethyl-2-morpholin-4-ylpropanedioate
CID 70381132
Dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate
CID 101436946
Diethyl 2-(diethylamino)-2-prop-2-ynylpropanedioate
CID 125500548

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate (CID 101436942) is dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OC)(C(=O)OC)N1CCCCC1.
What is the InChIKey of dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate?
The InChIKey is ZECNKIPIOCOQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-8-13(11(15)17-2,12(16)18-3)14-9-6-5-7-10-14/h1H,5-10H2,2-3H3.
What are the key properties of dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate?
dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate has a molecular weight of 253.30 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-piperidin-1-yl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 101436942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).