1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one

C13H23NO2 — CID 42656429

IUPAC1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one
SMILESC/C=C\COC1CCCN(C(=O)C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-4-5-9-16-12-7-6-8-14(10-12)13(15)11(2)3/h4-5,11-12H,6-10H2,1-3H3/b5-4-
InChIKeyMKLJQYKCZDGRJE-PLNGDYQASA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds4

About 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one

1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 42656429) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID42656429
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one
SMILESC/C=C\COC1CCCN(C(=O)C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-4-5-9-16-12-7-6-8-14(10-12)13(15)11(2)3/h4-5,11-12H,6-10H2,1-3H3/b5-4-
InChIKeyMKLJQYKCZDGRJE-PLNGDYQASA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one
CID 145287436
[3-[(Z)-but-2-enoxy]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46153756
1-(3-fluoropiperidin-1-yl)-2-methylpropan-1-one
CID 58812206
2-ethoxy-1-(3-ethoxypiperidin-1-yl)propan-1-one
CID 86843747
(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95191999
2-methoxy-1-(3-propoxypiperidin-1-yl)propan-1-one
CID 112687423
1-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 42844172
3-prop-2-enoxypiperidine-1-carboxamide
CID 70254738
2-amino-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169570
[1-(2-methylpropanoyl)pyrrolidin-3-yl] hypoiodite
CID 138648412
2-methyl-1-(3-propan-2-yloxypyrrolidin-1-yl)propan-1-one
CID 140629108
1-(3-ethoxypiperidin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 54989916

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one (CID 42656429) is 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one is C/C=C\COC1CCCN(C(=O)C(C)C)C1.
What is the InChIKey of 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is MKLJQYKCZDGRJE-PLNGDYQASA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-5-9-16-12-7-6-8-14(10-12)13(15)11(2)3/h4-5,11-12H,6-10H2,1-3H3/b5-4-.
What are the key properties of 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one?
1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 42656429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).