ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

C13H25NO2 — CID 176981752

IUPACethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)C(O)C1.CC
InChIInChI=1S/C11H19NO2.C2H6/c1-4-11(14)12-6-5-9(8(2)3)10(13)7-12;1-2/h4,8-10,13H,1,5-7H2,2-3H3;1-2H3
InChIKeyCRQVGQXQMUTKHT-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.06
Rot. Bonds2

About ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 176981752) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Nameethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID176981752
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)C(O)C1.CC
InChIInChI=1S/C11H19NO2.C2H6/c1-4-11(14)12-6-5-9(8(2)3)10(13)7-12;1-2/h4,8-10,13H,1,5-7H2,2-3H3;1-2H3
InChIKeyCRQVGQXQMUTKHT-UHFFFAOYSA-N
XLogP2.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
1-(4-ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 178013319
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
(3S,4R)-1-methyl-4-propan-2-ylpiperidin-3-ol
CID 121424108
(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
CID 166115678
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
(3R,4S)-1,4-di(propan-2-yl)piperidin-3-ol
CID 155636797
N-(2-methylpropyl)-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 169079209
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
CID 112567977

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (CID 176981752) is ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(C(C)C)C(O)C1.CC.
What is the InChIKey of ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is CRQVGQXQMUTKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2.C2H6/c1-4-11(14)12-6-5-9(8(2)3)10(13)7-12;1-2/h4,8-10,13H,1,5-7H2,2-3H3;1-2H3.
What are the key properties of ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 176981752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).