(E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C12H20F2N2O — CID 129174477

IUPAC(E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESC[C@H]1CN(C(=O)/C=C/CN(C)C)CC(F)(F)C1
InChIInChI=1S/C12H20F2N2O/c1-10-7-12(13,14)9-16(8-10)11(17)5-4-6-15(2)3/h4-5,10H,6-9H2,1-3H3/b5-4+/t10-/m1/s1
InChIKeyZVLOGVHWTIIUAU-ORAHPGNNSA-N
MW246.30 g/mol
LogP1.61
Rot. Bonds3

About (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 129174477) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID129174477
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESC[C@H]1CN(C(=O)/C=C/CN(C)C)CC(F)(F)C1
InChIInChI=1S/C12H20F2N2O/c1-10-7-12(13,14)9-16(8-10)11(17)5-4-6-15(2)3/h4-5,10H,6-9H2,1-3H3/b5-4+/t10-/m1/s1
InChIKeyZVLOGVHWTIIUAU-ORAHPGNNSA-N
XLogP1.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Related Compounds

(E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one
CID 6372485
1-[4-(Trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 65534642
(E)-4,4,4-trifluoro-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 89968935
(E)-4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 89970493
(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one
CID 118500968
4,4-Difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one
CID 123149243
4-(3-Fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 123552345
4,4,4-Trifluoro-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 123583396
(E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 129174475
(E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one
CID 129178331
(E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 129178346
(E)-4,4,4-trifluoro-1-[3-[(1S)-1-iodoethyl]piperidin-1-yl]but-2-en-1-one
CID 138549464

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 129174477) is (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is C[C@H]1CN(C(=O)/C=C/CN(C)C)CC(F)(F)C1.
What is the InChIKey of (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is ZVLOGVHWTIIUAU-ORAHPGNNSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-10-7-12(13,14)9-16(8-10)11(17)5-4-6-15(2)3/h4-5,10H,6-9H2,1-3H3/b5-4+/t10-/m1/s1.
What are the key properties of (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 246.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 129174477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).