tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate

C34H44F4N2O4 — CID 159612931

IUPACtert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(F)cc2F)CC1.CC(C)(C)OC(=O)N1CCC(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C17H23F2NO2.C17H21F2NO2/c2*1-17(2,3)22-16(21)20-8-6-12(7-9-20)10-13-4-5-14(18)11-15(13)19/h4-5,11-12H,6-10H2,1-3H3;4-5,10-11H,6-9H2,1-3H3
InChIKeyMMXWEWBDRATRQV-UHFFFAOYSA-N
MW620.73 g/mol
LogP8.53
Rot. Bonds3

About tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 159612931) has the molecular formula C34H44F4N2O4 and a molecular weight of 620.73 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID159612931
Molecular FormulaC34H44F4N2O4
Molecular Weight620.73 g/mol
Exact Mass620.32
IUPAC Nametert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(F)cc2F)CC1.CC(C)(C)OC(=O)N1CCC(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C17H23F2NO2.C17H21F2NO2/c2*1-17(2,3)22-16(21)20-8-6-12(7-9-20)10-13-4-5-14(18)11-15(13)19/h4-5,11-12H,6-10H2,1-3H3;4-5,10-11H,6-9H2,1-3H3
InChIKeyMMXWEWBDRATRQV-UHFFFAOYSA-N
XLogP8.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 123431463
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[1-[(2,4-difluorophenyl)methoxy]pyrazol-3-yl]piperidine-1-carboxylate
CID 164914492
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate (CID 159612931) is tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2ccc(F)cc2F)CC1.CC(C)(C)OC(=O)N1CCC(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is MMXWEWBDRATRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO2.C17H21F2NO2/c2*1-17(2,3)22-16(21)20-8-6-12(7-9-20)10-13-4-5-14(18)11-15(13)19/h4-5,11-12H,6-10H2,1-3H3;4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 620.73 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 159612931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).