(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one

C12H21NO — CID 121486095

IUPAC(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC[C@@H](C(C)C)C1
InChIInChI=1S/C12H21NO/c1-4-6-12(14)13-8-5-7-11(9-13)10(2)3/h4,6,10-11H,5,7-9H2,1-3H3/b6-4+/t11-/m1/s1
InChIKeyOAXFSQSXLTXFRY-DUMNWFOQSA-N
MW195.31 g/mol
LogP2.46
Rot. Bonds2

About (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one

(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one (PubChem CID 121486095) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
PubChem CID121486095
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC[C@@H](C(C)C)C1
InChIInChI=1S/C12H21NO/c1-4-6-12(14)13-8-5-7-11(9-13)10(2)3/h4,6,10-11H,5,7-9H2,1-3H3/b6-4+/t11-/m1/s1
InChIKeyOAXFSQSXLTXFRY-DUMNWFOQSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid
CID 81046628
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886
ethane;1-(3-propan-2-ylpiperidin-1-yl)propan-1-one
CID 144584534
2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one
CID 156676279
1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one
CID 77015507
1-(azonan-1-yl)but-2-en-1-one
CID 174056806
1-(3-methylbut-1-en-2-yl)-3-propan-2-ylpiperidine
CID 159243068
ethyl (3S)-1-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 81344952
3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
CID 112746837
3-methoxy-1-[(3S)-3-propan-2-ylpiperidin-1-yl]propan-1-one
CID 58395437
(E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione
CID 71008673
(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one
CID 82234986

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one (CID 121486095) is (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCC[C@@H](C(C)C)C1.
What is the InChIKey of (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one?
The InChIKey is OAXFSQSXLTXFRY-DUMNWFOQSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-6-12(14)13-8-5-7-11(9-13)10(2)3/h4,6,10-11H,5,7-9H2,1-3H3/b6-4+/t11-/m1/s1.
What are the key properties of (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one?
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 121486095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).