methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate

C20H27ClN2O3 — CID 97393313

IUPACmethyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@@]2(CCCN2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H27ClN2O3/c1-26-19(25)9-8-18(24)22-12-2-10-20(15-22)11-3-13-23(20)14-16-4-6-17(21)7-5-16/h4-7H,2-3,8-15H2,1H3/t20-/m1/s1
InChIKeyIWVZJHZMFFHJNR-HXUWFJFHSA-N
MW378.90 g/mol
LogP3.25
Rot. Bonds5

About methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate

methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate (PubChem CID 97393313) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
PubChem CID97393313
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Namemethyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@@]2(CCCN2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H27ClN2O3/c1-26-19(25)9-8-18(24)22-12-2-10-20(15-22)11-3-13-23(20)14-16-4-6-17(21)7-5-16/h4-7H,2-3,8-15H2,1H3/t20-/m1/s1
InChIKeyIWVZJHZMFFHJNR-HXUWFJFHSA-N
XLogP3.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[(5S)-1-[(4-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonan-7-yl]-3-methoxypropan-1-one
CID 97393060
1-(1-benzyl-1,9-diazaspiro[4.5]decan-9-yl)-2-(4-chlorophenyl)ethanone
CID 131647501
3-(4-chlorophenyl)-1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]propan-1-one
CID 131678677
methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid
CID 155838552
3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155867079
1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]butan-1-one
CID 155900811
methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
CID 26411573
methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
CID 42240701
[1-[(3-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-pyridin-4-ylmethanone
CID 134078846
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
2-methyl-1-[1-[(4-phenylphenyl)methyl]-1,7-diazaspiro[4.4]nonan-7-yl]propan-1-one
CID 131650091
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate (CID 97393313) is methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC[C@@]2(CCCN2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate?
The InChIKey is IWVZJHZMFFHJNR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-26-19(25)9-8-18(24)22-12-2-10-20(15-22)11-3-13-23(20)14-16-4-6-17(21)7-5-16/h4-7H,2-3,8-15H2,1H3/t20-/m1/s1.
What are the key properties of methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate?
methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate has a molecular weight of 378.90 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate is sourced from PubChem (CID 97393313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).