tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate

C21H32FNO5 — CID 166152923

IUPACtert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
SMILESCCOC(OC)c1ccc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H32FNO5/c1-7-27-18(26-6)16-9-8-15(14-17(16)25-5)21(22)10-12-23(13-11-21)19(24)28-20(2,3)4/h8-9,14,18H,7,10-13H2,1-6H3
InChIKeyMBVWSBUAMXRNCZ-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 166152923) has the molecular formula C21H32FNO5 and a molecular weight of 397.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
PubChem CID166152923
Molecular FormulaC21H32FNO5
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Nametert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
SMILESCCOC(OC)c1ccc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H32FNO5/c1-7-27-18(26-6)16-9-8-15(14-17(16)25-5)21(22)10-12-23(13-11-21)19(24)28-20(2,3)4/h8-9,14,18H,7,10-13H2,1-6H3
InChIKeyMBVWSBUAMXRNCZ-UHFFFAOYSA-N
XLogP4.57
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 118294812
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl 4-fluoro-4-(5-propan-2-yl-1,2-dihydropyridin-3-yl)piperidine-1-carboxylate
CID 165132459
tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
CID 129320067
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-3-methoxyphenyl]-4-hydroxypiperidine-1-carboxylate
CID 118294788
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 4-[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 118294597
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 170961392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate (CID 166152923) is tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate is CCOC(OC)c1ccc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is MBVWSBUAMXRNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO5/c1-7-27-18(26-6)16-9-8-15(14-17(16)25-5)21(22)10-12-23(13-11-21)19(24)28-20(2,3)4/h8-9,14,18H,7,10-13H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 166152923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).