dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate

C12H17NO4 — CID 101436946

IUPACdimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)N1CCCC1
InChIInChI=1S/C12H17NO4/c1-4-7-12(10(14)16-2,11(15)17-3)13-8-5-6-9-13/h1H,5-9H2,2-3H3
InChIKeyIACLYAMVWSGCSK-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.19
Rot. Bonds4

About dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate

dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate (PubChem CID 101436946) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate
PubChem CID101436946
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namedimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)N1CCCC1
InChIInChI=1S/C12H17NO4/c1-4-7-12(10(14)16-2,11(15)17-3)13-8-5-6-9-13/h1H,5-9H2,2-3H3
InChIKeyIACLYAMVWSGCSK-UHFFFAOYSA-N
XLogP0.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.19
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate?
The IUPAC name of dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate (CID 101436946) is dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate.
What is the SMILES notation for dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate?
The canonical SMILES for dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate is C#CCC(C(=O)OC)(C(=O)OC)N1CCCC1.
What is the InChIKey of dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate?
The InChIKey is IACLYAMVWSGCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-7-12(10(14)16-2,11(15)17-3)13-8-5-6-9-13/h1H,5-9H2,2-3H3.
What are the key properties of dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate?
dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate has a molecular weight of 239.27 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-ynyl-2-pyrrolidin-1-ylpropanedioate is sourced from PubChem (CID 101436946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).