tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate

C30H35FN2O2 — CID 129320067

IUPACtert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)CC1
InChIInChI=1S/C30H35FN2O2/c1-29(2,3)35-28(34)32-19-17-30(31,18-20-32)26-15-10-16-27(21-26)33(22-24-11-6-4-7-12-24)23-25-13-8-5-9-14-25/h4-16,21H,17-20,22-23H2,1-3H3
InChIKeyBSCCDQLDKXLIJI-UHFFFAOYSA-N
MW474.62 g/mol
LogP7.09
Rot. Bonds6

About tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 129320067) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
PubChem CID129320067
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Nametert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)CC1
InChIInChI=1S/C30H35FN2O2/c1-29(2,3)35-28(34)32-19-17-30(31,18-20-32)26-15-10-16-27(21-26)33(22-24-11-6-4-7-12-24)23-25-13-8-5-9-14-25/h4-16,21H,17-20,22-23H2,1-3H3
InChIKeyBSCCDQLDKXLIJI-UHFFFAOYSA-N
XLogP7.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate
CID 91126915
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
tert-butyl 4-[(N-ethylanilino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 126847179
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate (CID 129320067) is tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is BSCCDQLDKXLIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-29(2,3)35-28(34)32-19-17-30(31,18-20-32)26-15-10-16-27(21-26)33(22-24-11-6-4-7-12-24)23-25-13-8-5-9-14-25/h4-16,21H,17-20,22-23H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 474.62 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 129320067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).