1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate

C17H23BrN2O5 — CID 46737842

IUPAC1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ncc(Br)cc1OC
InChIInChI=1S/C17H23BrN2O5/c1-17(2,3)25-16(22)20-8-11(12(9-20)15(21)24-5)14-13(23-4)6-10(18)7-19-14/h6-7,11-12H,8-9H2,1-5H3/t11-,12-/m1/s1
InChIKeyFARCOZLSLVYHLJ-VXGBXAGGSA-N
MW415.28 g/mol
LogP2.98
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 46737842) has the molecular formula C17H23BrN2O5 and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
PubChem CID46737842
Molecular FormulaC17H23BrN2O5
Molecular Weight415.28 g/mol
Exact Mass414.08
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ncc(Br)cc1OC
InChIInChI=1S/C17H23BrN2O5/c1-17(2,3)25-16(22)20-8-11(12(9-20)15(21)24-5)14-13(23-4)6-10(18)7-19-14/h6-7,11-12H,8-9H2,1-5H3/t11-,12-/m1/s1
InChIKeyFARCOZLSLVYHLJ-VXGBXAGGSA-N
XLogP2.98
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 98006704
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
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66820795
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
tert-butyl 2-(5-bromo-3-methyl-2-pyridinyl)morpholine-4-carboxylate
CID 118485004
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate (CID 46737842) is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ncc(Br)cc1OC.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is FARCOZLSLVYHLJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H23BrN2O5/c1-17(2,3)25-16(22)20-8-11(12(9-20)15(21)24-5)14-13(23-4)6-10(18)7-19-14/h6-7,11-12H,8-9H2,1-5H3/t11-,12-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 415.28 g/mol, XLogP of 2.98, 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-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 46737842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).