tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate

C22H23N3O4 — CID 7266516

IUPACtert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
SMILESC=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC(C)(C)C)=C1C
InChIInChI=1S/C22H23N3O4/c1-6-11-25-13(2)17(19(26)29-21(3,4)5)22(20(25)27)14-9-7-8-10-16(14)28-18(24)15(22)12-23/h6-10H,1,11,24H2,2-5H3/t22-/m1/s1
InChIKeyJRSCVNSNSLIAMS-JOCHJYFZSA-N
MW393.44 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate

tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate (PubChem CID 7266516) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
PubChem CID7266516
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nametert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
SMILESC=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC(C)(C)C)=C1C
InChIInChI=1S/C22H23N3O4/c1-6-11-25-13(2)17(19(26)29-21(3,4)5)22(20(25)27)14-9-7-8-10-16(14)28-18(24)15(22)12-23/h6-10H,1,11,24H2,2-5H3/t22-/m1/s1
InChIKeyJRSCVNSNSLIAMS-JOCHJYFZSA-N
XLogP2.65
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266515
(4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile
CID 934922
tert-butyl (4S)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266613
methyl (4R)-2-amino-3-cyano-1'-(2-methoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266564
2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 3711505
(3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile
CID 2223994
propan-2-yl 2-amino-3-cyano-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 3159133
(3R)-2'-amino-2,4-dioxo-1-prop-2-enylspiro[6,7-dihydro-5H-indole-3,4'-chromene]-3'-carbonitrile
CID 7266507
ethyl 6'-amino-5'-cyano-2'-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273129
ethyl (4R)-2-amino-3-cyano-2'-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 2301860
3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
CID 7266668
ethyl 2'-amino-2,4-dioxo-1-prop-2-enylspiro[6,7-dihydro-5H-indole-3,4'-chromene]-3'-carboxylate
CID 2969544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate?
The IUPAC name of tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate (CID 7266516) is tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate is C=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC(C)(C)C)=C1C.
What is the InChIKey of tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate?
The InChIKey is JRSCVNSNSLIAMS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-6-11-25-13(2)17(19(26)29-21(3,4)5)22(20(25)27)14-9-7-8-10-16(14)28-18(24)15(22)12-23/h6-10H,1,11,24H2,2-5H3/t22-/m1/s1.
What are the key properties of tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate?
tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate is sourced from PubChem (CID 7266516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).