methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate

C14H26N2O2 — CID 77074100

IUPACmethyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate
SMILESCCN(CC)C1CCN(CC=C(C)C(=O)OC)C1
InChIInChI=1S/C14H26N2O2/c1-5-16(6-2)13-8-10-15(11-13)9-7-12(3)14(17)18-4/h7,13H,5-6,8-11H2,1-4H3
InChIKeyVBORXOGGJCLTLI-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.52
Rot. Bonds6

About methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate

methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate (PubChem CID 77074100) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate
PubChem CID77074100
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Namemethyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate
SMILESCCN(CC)C1CCN(CC=C(C)C(=O)OC)C1
InChIInChI=1S/C14H26N2O2/c1-5-16(6-2)13-8-10-15(11-13)9-7-12(3)14(17)18-4/h7,13H,5-6,8-11H2,1-4H3
InChIKeyVBORXOGGJCLTLI-UHFFFAOYSA-N
XLogP1.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.52
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 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate (CID 77074100) is methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate is CCN(CC)C1CCN(CC=C(C)C(=O)OC)C1.
What is the InChIKey of methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The InChIKey is VBORXOGGJCLTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-5-16(6-2)13-8-10-15(11-13)9-7-12(3)14(17)18-4/h7,13H,5-6,8-11H2,1-4H3.
What are the key properties of methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate?
methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate has a molecular weight of 254.37 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 77074100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).