methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate

C19H23F3N2O3 — CID 97472451

IUPACmethyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C19H23F3N2O3/c1-27-17(26)7-6-16(25)24-9-8-18(13-24)11-23(12-18)10-14-2-4-15(5-3-14)19(20,21)22/h2-5H,6-13H2,1H3
InChIKeyDQWSCWDHVAJWAQ-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.69
Rot. Bonds5

About methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate

methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate (PubChem CID 97472451) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate
PubChem CID97472451
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Namemethyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C19H23F3N2O3/c1-27-17(26)7-6-16(25)24-9-8-18(13-24)11-23(12-18)10-14-2-4-15(5-3-14)19(20,21)22/h2-5H,6-13H2,1H3
InChIKeyDQWSCWDHVAJWAQ-UHFFFAOYSA-N
XLogP2.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate with MolForge

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Related Compounds

Methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate
CID 97392751
Methyl 4-[2-[(2-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
CID 97392755
Methyl 4-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
CID 97472452
Methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
CID 97472454
Methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
CID 97472455
Methyl 4-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-oxobutanoate
CID 172438163
Methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 58884968
6-Benzyl-2-Boc-2,6-diaza-spiro[3.4]octane-8-carboxylic acid methyl ester
CID 135028728
Methyl 4-{3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}-4-oxobutanoate
CID 45175652
Methyl 4-[7-(2,3-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate
CID 45179711
4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 57142118
methyl (3R)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 91152738

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate (CID 97472451) is methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate is COC(=O)CCC(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate?
The InChIKey is DQWSCWDHVAJWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-27-17(26)7-6-16(25)24-9-8-18(13-24)11-23(12-18)10-14-2-4-15(5-3-14)19(20,21)22/h2-5H,6-13H2,1H3.
What are the key properties of methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate?
methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate has a molecular weight of 384.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate is sourced from PubChem (CID 97472451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).