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

C21H21N3O6 — CID 28697862

IUPACethyl (4S)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESCCOC(=O)CN1C(=O)[C@]2(C(C(=O)OCC)=C1C)c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C21H21N3O6/c1-4-28-14(25)10-24-11(3)15(18(26)29-5-2)21(19(24)27)13-9-7-6-8-12(13)16-17(21)23-20(22)30-16/h6-9H,4-5,10H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyRUROAMDHWAUUSI-NRFANRHFSA-N
MW411.41 g/mol
LogP1.77
Rot. Bonds5

About 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

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 (PubChem CID 28697862) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4S)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
PubChem CID28697862
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Nameethyl (4S)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESCCOC(=O)CN1C(=O)[C@]2(C(C(=O)OCC)=C1C)c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C21H21N3O6/c1-4-28-14(25)10-24-11(3)15(18(26)29-5-2)21(19(24)27)13-9-7-6-8-12(13)16-17(21)23-20(22)30-16/h6-9H,4-5,10H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyRUROAMDHWAUUSI-NRFANRHFSA-N
XLogP1.77
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
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
(3R)-2'-amino-1,6,6-trimethylspiro[5,7-dihydroindole-3,4'-indeno[2,1-d][1,3]oxazole]-2,4-dione
CID 29055361
ethyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 1418012
methyl (4R)-2-amino-3-cyano-1'-(2-methoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266564
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
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
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
diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 28697831

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OCC)=C1C)c1ccccc1-c1oc(N)nc12.
What is the InChIKey of 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?
The InChIKey is RUROAMDHWAUUSI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-4-28-14(25)10-24-11(3)15(18(26)29-5-2)21(19(24)27)13-9-7-6-8-12(13)16-17(21)23-20(22)30-16/h6-9H,4-5,10H2,1-3H3,(H2,22,23)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 28697862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).