5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate

C22H28N2O4 — CID 25116883

IUPAC5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c2c(n(-c3ccccc3)c1C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H28N2O4/c1-6-27-20(25)19-15(2)24(16-10-8-7-9-11-16)18-12-13-23(14-17(18)19)21(26)28-22(3,4)5/h7-11H,6,12-14H2,1-5H3
InChIKeyPETYVRFBZGXBEL-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.26
Rot. Bonds3

About 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate (PubChem CID 25116883) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate
PubChem CID25116883
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c2c(n(-c3ccccc3)c1C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H28N2O4/c1-6-27-20(25)19-15(2)24(16-10-8-7-9-11-16)18-12-13-23(14-17(18)19)21(26)28-22(3,4)5/h7-11H,6,12-14H2,1-5H3
InChIKeyPETYVRFBZGXBEL-UHFFFAOYSA-N
XLogP4.26
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 25117107
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776
5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 168818651
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
1-O-tert-butyl 5-O-ethyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 10872460
1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
CID 142867149
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
5-O-tert-butyl 3-O-ethyl 2-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 131677044
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
CID 135007945

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate (CID 25116883) is 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1c2c(n(-c3ccccc3)c1C)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate?
The InChIKey is PETYVRFBZGXBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-6-27-20(25)19-15(2)24(16-10-8-7-9-11-16)18-12-13-23(14-17(18)19)21(26)28-22(3,4)5/h7-11H,6,12-14H2,1-5H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 25116883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).