benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

C23H26N2O4 — CID 90320075

IUPACbenzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCOc1ccc(CN2CC3(CCC(C)N3C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H26N2O4/c1-17-12-13-23(25(17)22(27)29-15-19-6-4-3-5-7-19)16-24(21(23)26)14-18-8-10-20(28-2)11-9-18/h3-11,17H,12-16H2,1-2H3
InChIKeyQANIMIHDLPQCPN-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.60
Rot. Bonds5

About benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 90320075) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID90320075
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCOc1ccc(CN2CC3(CCC(C)N3C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H26N2O4/c1-17-12-13-23(25(17)22(27)29-15-19-6-4-3-5-7-19)16-24(21(23)26)14-18-8-10-20(28-2)11-9-18/h3-11,17H,12-16H2,1-2H3
InChIKeyQANIMIHDLPQCPN-UHFFFAOYSA-N
XLogP3.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90319910
benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate
CID 118593148
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 73057854
benzyl N-[(3R)-3-hydroxy-1-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octan-5-yl]-1-oxobutan-2-yl]carbamate
CID 135178474
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 87084643
benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate
CID 172750973
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 90320075) is benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is COc1ccc(CN2CC3(CCC(C)N3C(=O)OCc3ccccc3)C2=O)cc1.
What is the InChIKey of benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is QANIMIHDLPQCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17-12-13-23(25(17)22(27)29-15-19-6-4-3-5-7-19)16-24(21(23)26)14-18-8-10-20(28-2)11-9-18/h3-11,17H,12-16H2,1-2H3.
What are the key properties of benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 90320075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).