tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate

C18H26F2N2O2 — CID 83987170

IUPACtert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(CN)c1ccc(F)cc1F
InChIInChI=1S/C18H26F2N2O2/c1-18(2,3)24-17(23)22-9-5-4-6-16(22)14(11-21)13-8-7-12(19)10-15(13)20/h7-8,10,14,16H,4-6,9,11,21H2,1-3H3
InChIKeySGCJKDYFVVAEBU-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate

tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 83987170) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID83987170
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Nametert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(CN)c1ccc(F)cc1F
InChIInChI=1S/C18H26F2N2O2/c1-18(2,3)24-17(23)22-9-5-4-6-16(22)14(11-21)13-8-7-12(19)10-15(13)20/h7-8,10,14,16H,4-6,9,11,21H2,1-3H3
InChIKeySGCJKDYFVVAEBU-UHFFFAOYSA-N
XLogP3.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
CID 143960854
tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 145138590
tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 157344043
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (2R)-2-[(1S)-1-amino-3-hydroxypropyl]piperidine-1-carboxylate
CID 97173182
tert-butyl (2S)-2-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxylate
CID 67289222
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462
tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028
tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
CID 140761526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate (CID 83987170) is tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(CN)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is SGCJKDYFVVAEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-18(2,3)24-17(23)22-9-5-4-6-16(22)14(11-21)13-8-7-12(19)10-15(13)20/h7-8,10,14,16H,4-6,9,11,21H2,1-3H3.
What are the key properties of tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 83987170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).