dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate

C21H26N2O6 — CID 167041194

IUPACdimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N1C(=O)c2cc(OC3CC(N)C3)ccc2C12CC2
InChIInChI=1S/C21H26N2O6/c1-27-18(24)6-5-17(20(26)28-2)23-19(25)15-11-13(29-14-9-12(22)10-14)3-4-16(15)21(23)7-8-21/h3-4,11-12,14,17H,5-10,22H2,1-2H3
InChIKeyAXPALRAQMYASND-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.49
Rot. Bonds7

About dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate

dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate (PubChem CID 167041194) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate
PubChem CID167041194
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namedimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N1C(=O)c2cc(OC3CC(N)C3)ccc2C12CC2
InChIInChI=1S/C21H26N2O6/c1-27-18(24)6-5-17(20(26)28-2)23-19(25)15-11-13(29-14-9-12(22)10-14)3-4-16(15)21(23)7-8-21/h3-4,11-12,14,17H,5-10,22H2,1-2H3
InChIKeyAXPALRAQMYASND-UHFFFAOYSA-N
XLogP1.49
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate
CID 167400567
methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate
CID 163268102
dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate
CID 10685411
3-(3-methoxy-4-methylphenoxy)cyclobutan-1-amine
CID 162346422
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate
CID 617785
3-(4-fluoro-3-propan-2-ylphenoxy)cyclobutan-1-amine
CID 165144232
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
CID 103551568
dimethyl 2-(phenoxymethylamino)pentanedioate
CID 70841447
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
(2S)-5-methoxy-5-oxo-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680322

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate?
The IUPAC name of dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate (CID 167041194) is dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate.
What is the SMILES notation for dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate?
The canonical SMILES for dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate is COC(=O)CCC(C(=O)OC)N1C(=O)c2cc(OC3CC(N)C3)ccc2C12CC2.
What is the InChIKey of dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate?
The InChIKey is AXPALRAQMYASND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-27-18(24)6-5-17(20(26)28-2)23-19(25)15-11-13(29-14-9-12(22)10-14)3-4-16(15)21(23)7-8-21/h3-4,11-12,14,17H,5-10,22H2,1-2H3.
What are the key properties of dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate?
dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate has a molecular weight of 402.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5'-(3-aminocyclobutyl)oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate is sourced from PubChem (CID 167041194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).