benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate

C21H22N2O3 — CID 10959047

IUPACbenzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCN1C(=O)[C@@]2(CCCN2C(=O)OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-22-18(17-11-6-3-7-12-17)21(19(22)24)13-8-14-23(21)20(25)26-15-16-9-4-2-5-10-16/h2-7,9-12,18H,8,13-15H2,1H3/t18-,21+/m0/s1
InChIKeyMZCZOIQHSBIOOC-GHTZIAJQSA-N
MW350.42 g/mol
LogP3.37
Rot. Bonds3

About benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate

benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 10959047) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID10959047
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namebenzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCN1C(=O)[C@@]2(CCCN2C(=O)OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-22-18(17-11-6-3-7-12-17)21(19(22)24)13-8-14-23(21)20(25)26-15-16-9-4-2-5-10-16/h2-7,9-12,18H,8,13-15H2,1H3/t18-,21+/m0/s1
InChIKeyMZCZOIQHSBIOOC-GHTZIAJQSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 10959047) is benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate is CN1C(=O)[C@@]2(CCCN2C(=O)OCc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is MZCZOIQHSBIOOC-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-18(17-11-6-3-7-12-17)21(19(22)24)13-8-14-23(21)20(25)26-15-16-9-4-2-5-10-16/h2-7,9-12,18H,8,13-15H2,1H3/t18-,21+/m0/s1.
What are the key properties of benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate?
benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 10959047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).