tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate

C27H34FNO3 — CID 54514123

IUPACtert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C27H34FNO3/c1-27(2,3)32-26(30)29-15-14-24(21-10-12-23(28)13-11-21)25(17-29)31-18-19-8-9-20-6-4-5-7-22(20)16-19/h8-13,16,24-25H,4-7,14-15,17-18H2,1-3H3
InChIKeyYLEYKTSIHBLOOL-UHFFFAOYSA-N
MW439.57 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate

tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 54514123) has the molecular formula C27H34FNO3 and a molecular weight of 439.57 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID54514123
Molecular FormulaC27H34FNO3
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Nametert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C27H34FNO3/c1-27(2,3)32-26(30)29-15-14-24(21-10-12-23(28)13-11-21)25(17-29)31-18-19-8-9-20-6-4-5-7-22(20)16-19/h8-13,16,24-25H,4-7,14-15,17-18H2,1-3H3
InChIKeyYLEYKTSIHBLOOL-UHFFFAOYSA-N
XLogP6.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Cyclohexylnaphthalen-1-yl)-2-methyl-4-(propan-2-yl)morpholine
CID 3066068
2-(4-Cyclohexylnaphthalen-1-yl)-2,4-dimethylmorpholine--hydrogen chloride (1/1)
CID 3066075
benzyl (2R)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 164672362
Benzyl 4-(3-fluoro-2-naphthalen-2-ylbut-3-enyl)piperidine-1-carboxylate
CID 177852356
(+/-)-t-Butyl trans-4-ethynyl-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 129838620
(2,4-Dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6735787
tert-butyl [3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidin-1-yl] carbonate
CID 17909616
1-[2-[3-(2,6-Difluorophenyl)propoxy]-2-(2,4,6-trimethylphenyl)ethyl]-1-methylpiperidin-1-ium
CID 17965246
1-(2-Fluoro-6-naphthalen-2-ylmorpholin-4-yl)propan-1-one
CID 20335046
4-(4-Fluorophenyl)-3-(naphthalen-2-ylmethoxy)piperidine
CID 22126353
(2-Naphthalen-2-yl-1-phenylmethoxyethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 22126903
4-(3-Fluorophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22126940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 54514123) is tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3c(c2)CCCC3)C1.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is YLEYKTSIHBLOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO3/c1-27(2,3)32-26(30)29-15-14-24(21-10-12-23(28)13-11-21)25(17-29)31-18-19-8-9-20-6-4-5-7-22(20)16-19/h8-13,16,24-25H,4-7,14-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate?
tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 439.57 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 54514123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).