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

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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).