tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C21H26F3NO4 — CID 118551044

IUPACtert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)/C=C\c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H26F3NO4/c1-20(2,3)29-19(27)15-9-11-25(12-10-15)17-13-16(21(22,23)24)7-5-14(17)6-8-18(26)28-4/h5-8,13,15H,9-12H2,1-4H3/b8-6-
InChIKeyVCZQWPDVXBLRAX-VURMDHGXSA-N
MW413.44 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 118551044) has the molecular formula C21H26F3NO4 and a molecular weight of 413.44 g/mol. Its IUPAC name is tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID118551044
Molecular FormulaC21H26F3NO4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Nametert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)/C=C\c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H26F3NO4/c1-20(2,3)29-19(27)15-9-11-25(12-10-15)17-13-16(21(22,23)24)7-5-14(17)6-8-18(26)28-4/h5-8,13,15H,9-12H2,1-4H3/b8-6-
InChIKeyVCZQWPDVXBLRAX-VURMDHGXSA-N
XLogP4.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187262
tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 153314306
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
tert-butyl 1-[2-[2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187363
tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187317
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
CID 149240889
CID 149240889
tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 144968464
methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169355223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 118551044) is tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(=O)/C=C\c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is VCZQWPDVXBLRAX-VURMDHGXSA-N. The full InChI is InChI=1S/C21H26F3NO4/c1-20(2,3)29-19(27)15-9-11-25(12-10-15)17-13-16(21(22,23)24)7-5-14(17)6-8-18(26)28-4/h5-8,13,15H,9-12H2,1-4H3/b8-6-.
What are the key properties of tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 413.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 118551044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).