methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate

C21H26F3NO3 — CID 175532145

IUPACmethyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(CC2=Cc3ccc(O[C@@H](F)C(C)C(F)F)cc3CC2C)C1
InChIInChI=1S/C21H26F3NO3/c1-12-6-15-8-18(28-20(24)13(2)19(22)23)5-4-14(15)7-16(12)9-25-10-17(11-25)21(26)27-3/h4-5,7-8,12-13,17,19-20H,6,9-11H2,1-3H3/t12?,13?,20-/m1/s1
InChIKeyHVOOEECPYYOULL-NYJWLZTFSA-N
MW397.44 g/mol
LogP3.94
Rot. Bonds7

About methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate

methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate (PubChem CID 175532145) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
PubChem CID175532145
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Namemethyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(CC2=Cc3ccc(O[C@@H](F)C(C)C(F)F)cc3CC2C)C1
InChIInChI=1S/C21H26F3NO3/c1-12-6-15-8-18(28-20(24)13(2)19(22)23)5-4-14(15)7-16(12)9-25-10-17(11-25)21(26)27-3/h4-5,7-8,12-13,17,19-20H,6,9-11H2,1-3H3/t12?,13?,20-/m1/s1
InChIKeyHVOOEECPYYOULL-NYJWLZTFSA-N
XLogP3.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate (CID 175532145) is methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(CC2=Cc3ccc(O[C@@H](F)C(C)C(F)F)cc3CC2C)C1.
What is the InChIKey of methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
The InChIKey is HVOOEECPYYOULL-NYJWLZTFSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-12-6-15-8-18(28-20(24)13(2)19(22)23)5-4-14(15)7-16(12)9-25-10-17(11-25)21(26)27-3/h4-5,7-8,12-13,17,19-20H,6,9-11H2,1-3H3/t12?,13?,20-/m1/s1.
What are the key properties of methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 175532145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).