tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate

C26H34FNO4 — CID 68697025

IUPACtert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2c(F)cccc2C(OCCO)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C26H34FNO4/c1-18-8-5-9-19(16-18)23-21(11-6-12-22(23)27)24(31-15-14-29)20-10-7-13-28(17-20)25(30)32-26(2,3)4/h5-6,8-9,11-12,16,20,24,29H,7,10,13-15,17H2,1-4H3
InChIKeyADSYWDPTQWOUPC-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate

tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate (PubChem CID 68697025) has the molecular formula C26H34FNO4 and a molecular weight of 443.56 g/mol. Its IUPAC name is tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
PubChem CID68697025
Molecular FormulaC26H34FNO4
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Nametert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2c(F)cccc2C(OCCO)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C26H34FNO4/c1-18-8-5-9-19(16-18)23-21(11-6-12-22(23)27)24(31-15-14-29)20-10-7-13-28(17-20)25(30)32-26(2,3)4/h5-6,8-9,11-12,16,20,24,29H,7,10,13-15,17H2,1-4H3
InChIKeyADSYWDPTQWOUPC-UHFFFAOYSA-N
XLogP5.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Di-o-tolylmethoxy)-3-(piperidin-1-yl)propan-2-ol oxalate
CID 14810476
1-[(2,6-Dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 14810479
1-[Bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 14810483
benzyl 4-[(1R,2S)-1-fluoro-2,3-dihydroxypropyl]piperidine-1-carboxylate
CID 101966358
[1-[3-(4-Fluorophenyl)-3-hydroxypropyl]-4-phenyl-3-prop-2-enylpiperidin-4-yl] propanoate
CID 314329
(3,5-Dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6735276
[4-Fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6735708
(2,4-Dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6735787
(2,4-Difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6737257
tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 16671437
tert-butyl (3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 16671515
(+/-)-Ethyl 4-[(4-fluorophenyl)phenylmethoxy]-1-piperidinecarboxylate
CID 10473528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate (CID 68697025) is tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate is Cc1cccc(-c2c(F)cccc2C(OCCO)C2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is ADSYWDPTQWOUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO4/c1-18-8-5-9-19(16-18)23-21(11-6-12-22(23)27)24(31-15-14-29)20-10-7-13-28(17-20)25(30)32-26(2,3)4/h5-6,8-9,11-12,16,20,24,29H,7,10,13-15,17H2,1-4H3.
What are the key properties of tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate has a molecular weight of 443.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68697025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).