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

C22H25BrN2O6 — CID 1388187

IUPAC3-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
SMILESCC1=C(C(=O)OC(C)C)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1
InChIInChI=1S/C22H25BrN2O6/c1-10(2)29-18(26)15-11(3)30-17(24)16(19(27)31-21(4,5)6)22(15)13-9-12(23)7-8-14(13)25-20(22)28/h7-10H,24H2,1-6H3,(H,25,28)/t22-/m0/s1
InChIKeyRKFDCRQVPMDCRD-QFIPXVFZSA-N
MW493.35 g/mol
LogP3.41
Rot. Bonds3

About 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

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 (PubChem CID 1388187) has the molecular formula C22H25BrN2O6 and a molecular weight of 493.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID1388187
Molecular FormulaC22H25BrN2O6
Molecular Weight493.35 g/mol
Exact Mass492.09
IUPAC Name3-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
SMILESCC1=C(C(=O)OC(C)C)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1
InChIInChI=1S/C22H25BrN2O6/c1-10(2)29-18(26)15-11(3)30-17(24)16(19(27)31-21(4,5)6)22(15)13-9-12(23)7-8-14(13)25-20(22)28/h7-10H,24H2,1-6H3,(H,25,28)/t22-/m0/s1
InChIKeyRKFDCRQVPMDCRD-QFIPXVFZSA-N
XLogP3.41
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125783
5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3799123
dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3282502
3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 2030158
tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate
CID 102035283
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7350997
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'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3824147
3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060785
3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29093696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)OC(C)C)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1.
What is the InChIKey of 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?
The InChIKey is RKFDCRQVPMDCRD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25BrN2O6/c1-10(2)29-18(26)15-11(3)30-17(24)16(19(27)31-21(4,5)6)22(15)13-9-12(23)7-8-14(13)25-20(22)28/h7-10H,24H2,1-6H3,(H,25,28)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.35 g/mol, XLogP of 3.41, 3 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'-propan-2-yl (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 1388187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).