1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate

C21H26BrN3O5 — CID 59287056

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cc3c(Br)cccc3n2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrN3O5/c1-21(2,3)30-20(28)25-11-12(9-17(25)19(27)29-5)23-18(26)16-10-13-14(22)7-6-8-15(13)24(16)4/h6-8,10,12,17H,9,11H2,1-5H3,(H,23,26)/t12-,17+/m1/s1
InChIKeyAMTWNWBROBRMMQ-PXAZEXFGSA-N
MW480.36 g/mol
LogP3.22
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 59287056) has the molecular formula C21H26BrN3O5 and a molecular weight of 480.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate
PubChem CID59287056
Molecular FormulaC21H26BrN3O5
Molecular Weight480.36 g/mol
Exact Mass479.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cc3c(Br)cccc3n2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrN3O5/c1-21(2,3)30-20(28)25-11-12(9-17(25)19(27)29-5)23-18(26)16-10-13-14(22)7-6-8-15(13)24(16)4/h6-8,10,12,17H,9,11H2,1-5H3,(H,23,26)/t12-,17+/m1/s1
InChIKeyAMTWNWBROBRMMQ-PXAZEXFGSA-N
XLogP3.22
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate (CID 59287056) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc3c(Br)cccc3n2C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is AMTWNWBROBRMMQ-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H26BrN3O5/c1-21(2,3)30-20(28)25-11-12(9-17(25)19(27)29-5)23-18(26)16-10-13-14(22)7-6-8-15(13)24(16)4/h6-8,10,12,17H,9,11H2,1-5H3,(H,23,26)/t12-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 480.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59287056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).