1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate

C20H29NO7 — CID 132598222

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(c2ccc(OC)c(OC)c2)N(C(=O)OC(C)(C)C)CC[C@@]1(C)O
InChIInChI=1S/C20H29NO7/c1-18(2,3)28-17(23)21-11-10-19(4,24)20(21,16(22)27-7)13-8-9-14(25-5)15(12-13)26-6/h8-9,12,24H,10-11H2,1-7H3/t19-,20-/m1/s1
InChIKeyRORFFLNYVRAQLP-WOJBJXKFSA-N
MW395.45 g/mol
LogP2.46
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 132598222) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate
PubChem CID132598222
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(c2ccc(OC)c(OC)c2)N(C(=O)OC(C)(C)C)CC[C@@]1(C)O
InChIInChI=1S/C20H29NO7/c1-18(2,3)28-17(23)21-11-10-19(4,24)20(21,16(22)27-7)13-8-9-14(25-5)15(12-13)26-6/h8-9,12,24H,10-11H2,1-7H3/t19-,20-/m1/s1
InChIKeyRORFFLNYVRAQLP-WOJBJXKFSA-N
XLogP2.46
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 86045599
tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 11047783
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
methyl 3-(3,4-dimethoxyphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66438930
tert-butyl 4-[4-[ethoxy(methoxy)methyl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 166152923
tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 118618240
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-3-methoxyphenyl]-4-hydroxypiperidine-1-carboxylate
CID 118294788
methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 10781901
tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 118294812
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate (CID 132598222) is 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(c2ccc(OC)c(OC)c2)N(C(=O)OC(C)(C)C)CC[C@@]1(C)O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is RORFFLNYVRAQLP-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H29NO7/c1-18(2,3)28-17(23)21-11-10-19(4,24)20(21,16(22)27-7)13-8-9-14(25-5)15(12-13)26-6/h8-9,12,24H,10-11H2,1-7H3/t19-,20-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 395.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 132598222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).