methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate

C21H21NO3 — CID 102456484

IUPACmethyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)CC2(CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21NO3/c1-25-19(24)21(17-10-6-3-7-11-17)15-20(12-13-20)22(18(21)23)14-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3/t21-/m0/s1
InChIKeyQQXVBBRDMYHLKS-NRFANRHFSA-N
MW335.40 g/mol
LogP3.06
Rot. Bonds4

About methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate

methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 102456484) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate
PubChem CID102456484
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)CC2(CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21NO3/c1-25-19(24)21(17-10-6-3-7-11-17)15-20(12-13-20)22(18(21)23)14-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3/t21-/m0/s1
InChIKeyQQXVBBRDMYHLKS-NRFANRHFSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 10494793
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
CID 158643685
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
methyl (2'R,3S)-1'-benzyl-2'-methyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
CID 101047664
methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate
CID 10643438
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
methyl (2R,3aR)-5-benzyl-2-methyl-4-oxospiro[3,3a-dihydroimidazo[1,5-b][1,2]oxazole-6,1'-cyclohexane]-2-carboxylate
CID 16742438
dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate
CID 102473910

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate (CID 102456484) is methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate is COC(=O)[C@]1(c2ccccc2)CC2(CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is QQXVBBRDMYHLKS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-19(24)21(17-10-6-3-7-11-17)15-20(12-13-20)22(18(21)23)14-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3/t21-/m0/s1.
What are the key properties of methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate?
methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 102456484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).