(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate

C20H26F3NO2 — CID 155040367

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate
SMILESCc1cccc([C@](C)(CC(F)(F)F)C(=O)OC2CC3CCC(C2)N3C)c1
InChIInChI=1S/C20H26F3NO2/c1-13-5-4-6-14(9-13)19(2,12-20(21,22)23)18(25)26-17-10-15-7-8-16(11-17)24(15)3/h4-6,9,15-17H,7-8,10-12H2,1-3H3/t15?,16?,17?,19-/m0/s1
InChIKeySMSXENXQJGBQGY-QMUDONBSSA-N
MW369.43 g/mol
LogP4.37
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate (PubChem CID 155040367) has the molecular formula C20H26F3NO2 and a molecular weight of 369.43 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate
PubChem CID155040367
Molecular FormulaC20H26F3NO2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate
SMILESCc1cccc([C@](C)(CC(F)(F)F)C(=O)OC2CC3CCC(C2)N3C)c1
InChIInChI=1S/C20H26F3NO2/c1-13-5-4-6-14(9-13)19(2,12-20(21,22)23)18(25)26-17-10-15-7-8-16(11-17)24(15)3/h4-6,9,15-17H,7-8,10-12H2,1-3H3/t15?,16?,17?,19-/m0/s1
InChIKeySMSXENXQJGBQGY-QMUDONBSSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Npc209773
CID 174174
(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CID 657308
((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Ipratropium
CID 657309
Atrovent Hfa
CID 3746
(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
CID 3661
Properidine
CID 62373
1-Hyoscyamine
CID 64692
Methylatropine bromide
CID 656597
Atropine methylbromide
CID 17882
Aerovent
CID 6604365

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate (CID 155040367) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate is Cc1cccc([C@](C)(CC(F)(F)F)C(=O)OC2CC3CCC(C2)N3C)c1.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate?
The InChIKey is SMSXENXQJGBQGY-QMUDONBSSA-N. The full InChI is InChI=1S/C20H26F3NO2/c1-13-5-4-6-14(9-13)19(2,12-20(21,22)23)18(25)26-17-10-15-7-8-16(11-17)24(15)3/h4-6,9,15-17H,7-8,10-12H2,1-3H3/t15?,16?,17?,19-/m0/s1.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate has a molecular weight of 369.43 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate is sourced from PubChem (CID 155040367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).