methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate

C15H17NO3 — CID 56849771

IUPACmethyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]12CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C15H17NO3/c1-19-13(17)12-9-15(12)7-8-16(14(15)18)10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,15+/m0/s1
InChIKeyIGPDHSCKMLRRDC-SWLSCSKDSA-N
MW259.30 g/mol
LogP1.60
Rot. Bonds3

About methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate

methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate (PubChem CID 56849771) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate
PubChem CID56849771
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namemethyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]12CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C15H17NO3/c1-19-13(17)12-9-15(12)7-8-16(14(15)18)10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,15+/m0/s1
InChIKeyIGPDHSCKMLRRDC-SWLSCSKDSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,5S,6S)-3-benzyl-6-fluoro-2,4-dioxo-3-azabicyclo[3.2.0]heptane-6-carboxylate
CID 168329535
Methyl 5-(2,3-dihydro-1H-isoindol-2-YL)-5-oxopentanoate
CID 46113477
ethyl 2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 51359082
Ethyl trans-3-benzyl-2,4-dioxo-3-aza-bicyclo[3.1.0]hexane-6-carboxylate
CID 11033026
1-Benzyl-2-oxo-3-carboxymethylpyrrolidine
CID 12295541
Methyl 2-((1R,5S,6s)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 139036167
4-(S)-(1-Ethoxycarbonylcyclopropyl)-3,3-difluoro-1-[1-(S)-phenylethyl]-2-pyrrolidone
CID 10882284
4-(S)-(1-Ethoxycarbonylcyclopropyl)-3-(S)-fluoro-1-[1-(S)-phenylethyl]-2-pyrrolidone
CID 10969218
4-(S)-(1-Ethoxycarbonylcyclopropyl)-3-(R)-fluoro-1-[1-(S)-phenylethyl]-2-pyrrolidone
CID 11067139
1-Benzyl-4-[3-(ethoxycarbonyl)-1-fluorocyclobutan-3-yl]-2-pyrrolidone
CID 18427803
1-(1-Benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylic acid
CID 18427805
Ethyl 1-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate
CID 21260991

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate (CID 56849771) is methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate is COC(=O)[C@@H]1C[C@]12CCN(Cc1ccccc1)C2=O.
What is the InChIKey of methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate?
The InChIKey is IGPDHSCKMLRRDC-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H17NO3/c1-19-13(17)12-9-15(12)7-8-16(14(15)18)10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,15+/m0/s1.
What are the key properties of methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate?
methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-5-benzyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 56849771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).