(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

C13H16N2O4 — CID 58797877

IUPAC(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2ncccc2C[C@@H]1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-9(11(16)17)7-8-5-4-6-14-10(8)15/h4-6,9H,7H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyKHUWRJWTDWGQNR-SECBINFHSA-N
MW264.28 g/mol
LogP1.83
Rot. Bonds1

About (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 58797877) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID58797877
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2ncccc2C[C@@H]1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-9(11(16)17)7-8-5-4-6-14-10(8)15/h4-6,9H,7H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyKHUWRJWTDWGQNR-SECBINFHSA-N
XLogP1.83
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 58797877) is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1c2ncccc2C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is KHUWRJWTDWGQNR-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-9(11(16)17)7-8-5-4-6-14-10(8)15/h4-6,9H,7H2,1-3H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 58797877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).