2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C13H24N2O2 — CID 119542361

IUPAC2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESC=CCCOC(C)C(=O)N1CCC(CNC)C1
InChIInChI=1S/C13H24N2O2/c1-4-5-8-17-11(2)13(16)15-7-6-12(10-15)9-14-3/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyRQUNKKZNMPFOCA-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.04
Rot. Bonds7

About 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119542361) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119542361
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESC=CCCOC(C)C(=O)N1CCC(CNC)C1
InChIInChI=1S/C13H24N2O2/c1-4-5-8-17-11(2)13(16)15-7-6-12(10-15)9-14-3/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyRQUNKKZNMPFOCA-UHFFFAOYSA-N
XLogP1.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119542360
1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride
CID 119934596
2-but-3-enoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119648320
2-butoxy-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546364
3-methoxy-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539844
2-cycloheptyloxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119541479
2-methylpropyl 3-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 63263913
1-[4-(methylaminomethyl)piperidin-1-yl]pent-4-en-1-one
CID 63250982
2-cyclopropyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 81478302
2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 86851050
2,2-difluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 103514154
1-(azocan-1-yl)-2-but-3-enoxypropan-1-one
CID 86849553

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119542361) is 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is C=CCCOC(C)C(=O)N1CCC(CNC)C1.
What is the InChIKey of 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is RQUNKKZNMPFOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-5-8-17-11(2)13(16)15-7-6-12(10-15)9-14-3/h4,11-12,14H,1,5-10H2,2-3H3.
What are the key properties of 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119542361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).