1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate

C18H26N2O6 — CID 98006704

IUPAC1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1cnc(OC)c(OC)c1
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-17(22)20-9-12(13(10-20)16(21)25-6)11-7-14(23-4)15(24-5)19-8-11/h7-8,12-13H,9-10H2,1-6H3/t12-,13+/m1/s1
InChIKeyLDYJACAOCQSCIC-OLZOCXBDSA-N
MW366.41 g/mol
LogP2.22
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 98006704) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate
PubChem CID98006704
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1cnc(OC)c(OC)c1
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-17(22)20-9-12(13(10-20)16(21)25-6)11-7-14(23-4)15(24-5)19-8-11/h7-8,12-13H,9-10H2,1-6H3/t12-,13+/m1/s1
InChIKeyLDYJACAOCQSCIC-OLZOCXBDSA-N
XLogP2.22
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 46737842
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
1-O-tert-butyl 3-O-methyl 4-[4-methoxy-3-(3-phenoxypropoxy)phenyl]pyrrolidine-1,3-dicarboxylate
CID 22915256
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 118980688
(3R,4S)-4-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 118704959
tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 170905133
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate (CID 98006704) is 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1cnc(OC)c(OC)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is LDYJACAOCQSCIC-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-18(2,3)26-17(22)20-9-12(13(10-20)16(21)25-6)11-7-14(23-4)15(24-5)19-8-11/h7-8,12-13H,9-10H2,1-6H3/t12-,13+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 366.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 98006704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).