methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate

C20H19N3O6 — CID 2967365

IUPACmethyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
SMILESCCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC)=C1C
InChIInChI=1S/C20H19N3O6/c1-4-28-15(24)10-23-11(2)16(18(25)27-3)20(19(23)26)12-7-5-6-8-14(12)29-17(22)13(20)9-21/h5-8H,4,10,22H2,1-3H3
InChIKeyMNSURVNRXILGEO-UHFFFAOYSA-N
MW397.39 g/mol
LogP0.86
Rot. Bonds4

About methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate

methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate (PubChem CID 2967365) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
PubChem CID2967365
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namemethyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
SMILESCCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC)=C1C
InChIInChI=1S/C20H19N3O6/c1-4-28-15(24)10-23-11(2)16(18(25)27-3)20(19(23)26)12-7-5-6-8-14(12)29-17(22)13(20)9-21/h5-8H,4,10,22H2,1-3H3
InChIKeyMNSURVNRXILGEO-UHFFFAOYSA-N
XLogP0.86
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate?
The IUPAC name of methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate (CID 2967365) is methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate.
What is the SMILES notation for methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate?
The canonical SMILES for methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate is CCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate?
The InChIKey is MNSURVNRXILGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-4-28-15(24)10-23-11(2)16(18(25)27-3)20(19(23)26)12-7-5-6-8-14(12)29-17(22)13(20)9-21/h5-8H,4,10,22H2,1-3H3.
What are the key properties of methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate?
methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyano-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate is sourced from PubChem (CID 2967365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).