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

C18H23ClN2O3 — CID 97472454

IUPACmethyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CN(Cc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C18H23ClN2O3/c1-24-17(23)7-6-16(22)21-9-8-18(13-21)11-20(12-18)10-14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3
InChIKeyHOXSSRLRQBOWBJ-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.33
Rot. Bonds5

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

methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate (PubChem CID 97472454) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
PubChem CID97472454
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Namemethyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CN(Cc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C18H23ClN2O3/c1-24-17(23)7-6-16(22)21-9-8-18(13-21)11-20(12-18)10-14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3
InChIKeyHOXSSRLRQBOWBJ-UHFFFAOYSA-N
XLogP2.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[2-[(3-Chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one
CID 97392744
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-[(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
2-(4-Chlorobenzyl)-8-(2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70770158
Methyl 4-oxo-4-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]butanoate
CID 97472451
1-[2-[(4-Chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 155847464
Methyl 4-{4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}-4-oxobutanoate
CID 45241280
Methyl 4-[(2-chlorobenzyl)(isopropyl)amino]-4-oxobutanoate
CID 46987895

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate (CID 97472454) is methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC2(CN(Cc3ccc(Cl)cc3)C2)C1.
What is the InChIKey of methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate?
The InChIKey is HOXSSRLRQBOWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-24-17(23)7-6-16(22)21-9-8-18(13-21)11-20(12-18)10-14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3.
What are the key properties of methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate?
methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate has a molecular weight of 350.85 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-oxobutanoate is sourced from PubChem (CID 97472454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).