tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

C19H22N2O3 — CID 135061189

IUPACtert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ncccc2C(Cc2ccccc2)C1O
InChIInChI=1S/C19H22N2O3/c1-19(2,3)24-18(23)21-16-14(10-7-11-20-16)15(17(21)22)12-13-8-5-4-6-9-13/h4-11,15,17,22H,12H2,1-3H3
InChIKeyPZRSLIHDJZJGCH-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 135061189) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID135061189
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nametert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ncccc2C(Cc2ccccc2)C1O
InChIInChI=1S/C19H22N2O3/c1-19(2,3)24-18(23)21-16-14(10-7-11-20-16)15(17(21)22)12-13-8-5-4-6-9-13/h4-11,15,17,22H,12H2,1-3H3
InChIKeyPZRSLIHDJZJGCH-UHFFFAOYSA-N
XLogP3.48
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (CID 135061189) is tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1c2ncccc2C(Cc2ccccc2)C1O.
What is the InChIKey of tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is PZRSLIHDJZJGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-19(2,3)24-18(23)21-16-14(10-7-11-20-16)15(17(21)22)12-13-8-5-4-6-9-13/h4-11,15,17,22H,12H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 135061189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).