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

C12H21NO — CID 157253179

IUPAC1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@@H]1CCCN(C(C)C)C1
InChIInChI=1S/C12H21NO/c1-4-12(14)8-11-6-5-7-13(9-11)10(2)3/h4,10-11H,1,5-9H2,2-3H3/t11-/m0/s1
InChIKeyZNXABFPHTYYTPP-NSHDSACASA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds4

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

1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one (PubChem CID 157253179) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one
PubChem CID157253179
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@@H]1CCCN(C(C)C)C1
InChIInChI=1S/C12H21NO/c1-4-12(14)8-11-6-5-7-13(9-11)10(2)3/h4,10-11H,1,5-9H2,2-3H3/t11-/m0/s1
InChIKeyZNXABFPHTYYTPP-NSHDSACASA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methacryloyl-1,2,2,6,6-pentamethyl-piperidine
CID 21107861
1-(1,2,2,6,6-Pentamethylpiperidin-4-yl)prop-2-en-1-one
CID 19885335
1,2,2,6,6-Pentamethyl-4-prop-2-enoylpiperidin-3-one
CID 53988061
1-(1,3-Dimethylpiperidin-4-yl)-2-methylidenehexan-1-one
CID 68213270
5-(2,2,6,6-Tetramethyl-1-prop-2-enylpiperidin-4-yl)pent-1-en-3-one
CID 89829225
2-Methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one
CID 91039458
1-(1-Methylpiperidin-2-yl)prop-2-en-1-one
CID 123146342
1-(1-Methylpiperidin-3-yl)prop-2-en-1-one
CID 134240929
(E)-1-(1-ethylpiperidin-4-yl)-6-methylhept-4-en-3-one
CID 146956938
(E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one
CID 147546330
1-(1,2,2,6,6-Pentamethylpiperidin-3-yl)prop-2-en-1-one
CID 150879705
5-(1-Iodopiperidin-4-yl)pent-1-en-3-one
CID 155188963

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one?
The IUPAC name of 1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one (CID 157253179) is 1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one.
What is the SMILES notation for 1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one?
The canonical SMILES for 1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one is C=CC(=O)C[C@@H]1CCCN(C(C)C)C1.
What is the InChIKey of 1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one?
The InChIKey is ZNXABFPHTYYTPP-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO/c1-4-12(14)8-11-6-5-7-13(9-11)10(2)3/h4,10-11H,1,5-9H2,2-3H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one?
1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one is sourced from PubChem (CID 157253179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).