methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate

C13H20N2O2 — CID 14730318

IUPACmethyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C#CCN1CCCC1
InChIInChI=1S/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3
InChIKeyOPAUHIRZERWWPD-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.32
Rot. Bonds1

About methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate

methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate (PubChem CID 14730318) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
PubChem CID14730318
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C#CCN1CCCC1
InChIInChI=1S/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3
InChIKeyOPAUHIRZERWWPD-UHFFFAOYSA-N
XLogP1.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate (CID 14730318) is methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate is COC(=O)N1CCCC1C#CCN1CCCC1.
What is the InChIKey of methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate?
The InChIKey is OPAUHIRZERWWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3.
What are the key properties of methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate?
methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14730318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).