methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate

C18H23FN2O3 — CID 97472455

IUPACmethyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CN(Cc3cccc(F)c3)C2)C1
InChIInChI=1S/C18H23FN2O3/c1-24-17(23)6-5-16(22)21-8-7-18(13-21)11-20(12-18)10-14-3-2-4-15(19)9-14/h2-4,9H,5-8,10-13H2,1H3
InChIKeyCIJWTJMCIBFUDU-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.81
Rot. Bonds5

About methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate

methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate (PubChem CID 97472455) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
PubChem CID97472455
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Namemethyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CN(Cc3cccc(F)c3)C2)C1
InChIInChI=1S/C18H23FN2O3/c1-24-17(23)6-5-16(22)21-8-7-18(13-21)11-20(12-18)10-14-3-2-4-15(19)9-14/h2-4,9H,5-8,10-13H2,1H3
InChIKeyCIJWTJMCIBFUDU-UHFFFAOYSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
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
1-[2-[(3-Fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one
CID 97472448
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-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
CID 118744547
Methyl 4-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-oxobutanoate
CID 172438163
4-(2-Benzyl-2,7-diazaspiro[4.5]decan-7-yl)-4-oxobutanoic acid
CID 172438212
Methyl (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 688040
2-Oxa-6-azaspiro[3.4]octane-8-carboxylic acid, 8-fluoro-6-(phenylmethyl)-, ethyl ester
CID 134962539
2-Tert-butyl 8-ethyl 6-benzyl-2,6-diazaspiro[3.4]octane-2,8-dicarboxylate
CID 126844654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate (CID 97472455) is methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC2(CN(Cc3cccc(F)c3)C2)C1.
What is the InChIKey of methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate?
The InChIKey is CIJWTJMCIBFUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-24-17(23)6-5-16(22)21-8-7-18(13-21)11-20(12-18)10-14-3-2-4-15(19)9-14/h2-4,9H,5-8,10-13H2,1H3.
What are the key properties of methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate?
methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate has a molecular weight of 334.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate is sourced from PubChem (CID 97472455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).