3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C20H22N2O6 — CID 7350997

IUPAC3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H22N2O6/c1-10-13(16(23)26-5)20(11-8-6-7-9-12(11)22-18(20)25)14(15(21)27-10)17(24)28-19(2,3)4/h6-9H,21H2,1-5H3,(H,22,25)/t20-/m0/s1
InChIKeyTUBSHPSRELKVNE-FQEVSTJZSA-N
MW386.40 g/mol
LogP1.87
Rot. Bonds2

About 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 7350997) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID7350997
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H22N2O6/c1-10-13(16(23)26-5)20(11-8-6-7-9-12(11)22-18(20)25)14(15(21)27-10)17(24)28-19(2,3)4/h6-9H,21H2,1-5H3,(H,22,25)/t20-/m0/s1
InChIKeyTUBSHPSRELKVNE-FQEVSTJZSA-N
XLogP1.87
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-O'-tert-butyl 3-O'-ethyl (3R)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1246073
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3282502
5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 51392210
5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7046187
3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 26914374
5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3417705
5-O'-ethyl 3-O'-methyl 2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3692658
5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215509
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215713
3-O'-tert-butyl 5-O'-propan-2-yl (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1388187
ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 6579444

Frequently Asked Questions

What is the IUPAC name of 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 7350997) is 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is COC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is TUBSHPSRELKVNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-10-13(16(23)26-5)20(11-8-6-7-9-12(11)22-18(20)25)14(15(21)27-10)17(24)28-19(2,3)4/h6-9H,21H2,1-5H3,(H,22,25)/t20-/m0/s1.
What are the key properties of 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 386.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 7350997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).