2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

C16H28N2O2 — CID 86851050

IUPAC2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESC=CCCOC(C)C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C16H28N2O2/c1-3-4-12-20-14(2)16(19)18-11-7-8-15(13-18)17-9-5-6-10-17/h3,14-15H,1,4-13H2,2H3
InChIKeyBLIBHDQLQGEDGS-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.05
Rot. Bonds6

About 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 86851050) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID86851050
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESC=CCCOC(C)C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C16H28N2O2/c1-3-4-12-20-14(2)16(19)18-11-7-8-15(13-18)17-9-5-6-10-17/h3,14-15H,1,4-13H2,2H3
InChIKeyBLIBHDQLQGEDGS-UHFFFAOYSA-N
XLogP2.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
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

1-(azocan-1-yl)-2-but-3-enoxypropan-1-one
CID 86849553
1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride
CID 119934596
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
CID 100899754
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxypropan-1-one
CID 115597897
2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119542361
2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 107904621
2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119542360
tert-butyl N-[[(3R)-1-[(2R)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 95169714
5-amino-2-methyl-1-(3-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 104684580
(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151458
2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151715
2-but-3-enoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119648320

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (CID 86851050) is 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is C=CCCOC(C)C(=O)N1CCCC(N2CCCC2)C1.
What is the InChIKey of 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is BLIBHDQLQGEDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-4-12-20-14(2)16(19)18-11-7-8-15(13-18)17-9-5-6-10-17/h3,14-15H,1,4-13H2,2H3.
What are the key properties of 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 280.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 86851050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).