prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

C22H21N3O6 — CID 28697868

IUPACprop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(CC(=O)OCC)C(=O)[C@]12c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C22H21N3O6/c1-4-10-30-19(27)16-12(3)25(11-15(26)29-5-2)20(28)22(16)14-9-7-6-8-13(14)17-18(22)24-21(23)31-17/h4,6-9H,1,5,10-11H2,2-3H3,(H2,23,24)/t22-/m1/s1
InChIKeyJMKFVYXURJCOFF-JOCHJYFZSA-N
MW423.43 g/mol
LogP1.93
Rot. Bonds6

About prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate (PubChem CID 28697868) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
PubChem CID28697868
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Nameprop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(CC(=O)OCC)C(=O)[C@]12c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C22H21N3O6/c1-4-10-30-19(27)16-12(3)25(11-15(26)29-5-2)20(28)22(16)14-9-7-6-8-13(14)17-18(22)24-21(23)31-17/h4,6-9H,1,5,10-11H2,2-3H3,(H2,23,24)/t22-/m1/s1
InChIKeyJMKFVYXURJCOFF-JOCHJYFZSA-N
XLogP1.93
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 28697862
prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056106
ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29093481
benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056089
benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056079
3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate
CID 7266562
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
3-O'-methyl 5-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272891
(3R)-2'-amino-1,6,6-trimethylspiro[5,7-dihydroindole-3,4'-indeno[2,1-d][1,3]oxazole]-2,4-dione
CID 29055361
diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1394847
ethyl 2-amino-1'-(2-ethoxy-2-oxoethyl)-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886426
3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29093687

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The IUPAC name of prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate (CID 28697868) is prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.
What is the SMILES notation for prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The canonical SMILES for prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is C=CCOC(=O)C1=C(C)N(CC(=O)OCC)C(=O)[C@]12c1ccccc1-c1oc(N)nc12.
What is the InChIKey of prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The InChIKey is JMKFVYXURJCOFF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-4-10-30-19(27)16-12(3)25(11-15(26)29-5-2)20(28)22(16)14-9-7-6-8-13(14)17-18(22)24-21(23)31-17/h4,6-9H,1,5,10-11H2,2-3H3,(H2,23,24)/t22-/m1/s1.
What are the key properties of prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is sourced from PubChem (CID 28697868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).