tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate

C26H32FNO3 — CID 54278869

IUPACtert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C26H32FNO3/c1-26(2,3)31-25(29)28-14-13-23(20-9-11-22(27)12-10-20)24(16-28)30-17-18-7-8-19-5-4-6-21(19)15-18/h7-12,15,23-24H,4-6,13-14,16-17H2,1-3H3
InChIKeyRPJGIIFMEAVROB-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.62
Rot. Bonds4

About tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 54278869) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID54278869
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Nametert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C26H32FNO3/c1-26(2,3)31-25(29)28-14-13-23(20-9-11-22(27)12-10-20)24(16-28)30-17-18-7-8-19-5-4-6-21(19)15-18/h7-12,15,23-24H,4-6,13-14,16-17H2,1-3H3
InChIKeyRPJGIIFMEAVROB-UHFFFAOYSA-N
XLogP5.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(+/-)-t-Butyl trans-4-ethynyl-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 129838620
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
3-[2-[4-[3-(4-Fluorophenyl)-1-hydroxy-6-methyl-2,3-dihydroinden-1-yl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 20277040
4-(3-Fluorophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22126940
4-(2-Fluorophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22127114
3-[(4-Butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 22127116
3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 22127228
4-(4-Fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22127247
4-(4-Fluorophenyl)-3-methyl-5-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22127414
3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine
CID 22127415
4-(4-Fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid
CID 22128025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 54278869) is tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3c(c2)CCC3)C1.
What is the InChIKey of tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is RPJGIIFMEAVROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-26(2,3)31-25(29)28-14-13-23(20-9-11-22(27)12-10-20)24(16-28)30-17-18-7-8-19-5-4-6-21(19)15-18/h7-12,15,23-24H,4-6,13-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 425.54 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 54278869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).