methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate

C12H19F2NO2 — CID 159369424

IUPACmethyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate
SMILESCOC(=O)C=C1CCN(C(C)(C)C)CC1(F)F
InChIInChI=1S/C12H19F2NO2/c1-11(2,3)15-6-5-9(7-10(16)17-4)12(13,14)8-15/h7H,5-6,8H2,1-4H3
InChIKeyLJOBGNRECZJIOC-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.23
Rot. Bonds1

About methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate

methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate (PubChem CID 159369424) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate
PubChem CID159369424
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Namemethyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate
SMILESCOC(=O)C=C1CCN(C(C)(C)C)CC1(F)F
InChIInChI=1S/C12H19F2NO2/c1-11(2,3)15-6-5-9(7-10(16)17-4)12(13,14)8-15/h7H,5-6,8H2,1-4H3
InChIKeyLJOBGNRECZJIOC-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 78024834
Tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate
CID 87104404
tert-butyl (4Z)-3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 124107568
tert-butyl (4E)-3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 124121275
tert-butyl (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoate
CID 129204654
tert-butyl (E)-5-(4,4-difluoropiperidin-1-yl)pent-2-enoate
CID 129204881
tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate
CID 129204916
tert-butyl (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoate
CID 129204917
Tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 140878878
ethyl (2E)-2-(3-fluoro-1-methylpiperidin-4-ylidene)acetate
CID 143028213
Ethyl 2-(1-butan-2-ylpiperidin-4-ylidene)-2-fluoroacetate
CID 167468125
Tert-butyl 5-(3,3-difluoropiperidin-1-yl)pent-2-enoate
CID 173692512

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate?
The IUPAC name of methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate (CID 159369424) is methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate.
What is the SMILES notation for methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate?
The canonical SMILES for methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate is COC(=O)C=C1CCN(C(C)(C)C)CC1(F)F.
What is the InChIKey of methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate?
The InChIKey is LJOBGNRECZJIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-11(2,3)15-6-5-9(7-10(16)17-4)12(13,14)8-15/h7H,5-6,8H2,1-4H3.
What are the key properties of methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate?
methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate has a molecular weight of 247.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-tert-butyl-3,3-difluoropiperidin-4-ylidene)acetate is sourced from PubChem (CID 159369424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).