1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate

C21H29NO6 — CID 58549551

IUPAC1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12CCOc1c(OC)cccc12
InChIInChI=1S/C21H29NO6/c1-6-26-18(23)15-12-22(19(24)28-20(2,3)4)13-21(15)10-11-27-17-14(21)8-7-9-16(17)25-5/h7-9,15H,6,10-13H2,1-5H3/t15-,21-/m0/s1
InChIKeyOSJJIXUEKINNCO-BTYIYWSLSA-N
MW391.46 g/mol
LogP3.15
Rot. Bonds3

About 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate

1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate (PubChem CID 58549551) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate
PubChem CID58549551
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12CCOc1c(OC)cccc12
InChIInChI=1S/C21H29NO6/c1-6-26-18(23)15-12-22(19(24)28-20(2,3)4)13-21(15)10-11-27-17-14(21)8-7-9-16(17)25-5/h7-9,15H,6,10-13H2,1-5H3/t15-,21-/m0/s1
InChIKeyOSJJIXUEKINNCO-BTYIYWSLSA-N
XLogP3.15
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3'S,4R)-1'-benzyl-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-carboxylate;ethyl (2E)-2-(8-methoxy-2,3-dihydrochromen-4-ylidene)acetate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
CID 161082059
2-O-tert-butyl 4-O-ethyl 8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxylate
CID 170758425
6-O-tert-butyl 8-O-ethyl 6-azaspiro[3.4]octane-6,8-dicarboxylate
CID 127264203
7-O-tert-butyl 5-O-ethyl 2-oxa-7-azaspiro[3.4]octane-5,7-dicarboxylate
CID 166445109
4-ethyl-8-methoxy-2,3-dihydrochromen-4-amine
CID 82194434
diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate
CID 132573459
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
ethyl (1'R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 153078138
ethyl (2R,3S)-2-(2-methoxyphenyl)-2-methyl-5-oxooxolane-3-carboxylate
CID 101240165
tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
CID 82791697
tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
CID 139491021
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate (CID 58549551) is 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12CCOc1c(OC)cccc12.
What is the InChIKey of 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate?
The InChIKey is OSJJIXUEKINNCO-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H29NO6/c1-6-26-18(23)15-12-22(19(24)28-20(2,3)4)13-21(15)10-11-27-17-14(21)8-7-9-16(17)25-5/h7-9,15H,6,10-13H2,1-5H3/t15-,21-/m0/s1.
What are the key properties of 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate?
1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate is sourced from PubChem (CID 58549551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).