methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate

C14H24N2O2 — CID 579788

IUPACmethyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate
SMILESCOC(=O)CCCN(C)CC#CCN1CCCC1
InChIInChI=1S/C14H24N2O2/c1-15(10-7-8-14(17)18-2)9-3-4-11-16-12-5-6-13-16/h5-13H2,1-2H3
InChIKeyFBVIKDQGXAPFPK-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.97
Rot. Bonds6

About methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate

methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate (PubChem CID 579788) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate
PubChem CID579788
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Namemethyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate
SMILESCOC(=O)CCCN(C)CC#CCN1CCCC1
InChIInChI=1S/C14H24N2O2/c1-15(10-7-8-14(17)18-2)9-3-4-11-16-12-5-6-13-16/h5-13H2,1-2H3
InChIKeyFBVIKDQGXAPFPK-UHFFFAOYSA-N
XLogP0.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate (CID 579788) is methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate is COC(=O)CCCN(C)CC#CCN1CCCC1.
What is the InChIKey of methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate?
The InChIKey is FBVIKDQGXAPFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-15(10-7-8-14(17)18-2)9-3-4-11-16-12-5-6-13-16/h5-13H2,1-2H3.
What are the key properties of methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate?
methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate has a molecular weight of 252.36 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]butanoate is sourced from PubChem (CID 579788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).