methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate

C12H20N2O2 — CID 79896701

IUPACmethyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCC(N2CCCC2)C1
InChIInChI=1S/C12H20N2O2/c1-16-12(15)5-9-13-8-4-11(10-13)14-6-2-3-7-14/h5,9,11H,2-4,6-8,10H2,1H3
InChIKeyVOZPMXKNUWPEID-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.84
Rot. Bonds3

About methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate

methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate (PubChem CID 79896701) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate
PubChem CID79896701
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCC(N2CCCC2)C1
InChIInChI=1S/C12H20N2O2/c1-16-12(15)5-9-13-8-4-11(10-13)14-6-2-3-7-14/h5,9,11H,2-4,6-8,10H2,1H3
InChIKeyVOZPMXKNUWPEID-UHFFFAOYSA-N
XLogP0.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate (CID 79896701) is methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate is COC(=O)C=CN1CCC(N2CCCC2)C1.
What is the InChIKey of methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate?
The InChIKey is VOZPMXKNUWPEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-16-12(15)5-9-13-8-4-11(10-13)14-6-2-3-7-14/h5,9,11H,2-4,6-8,10H2,1H3.
What are the key properties of methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate?
methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate is sourced from PubChem (CID 79896701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).