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

C15H19N3O5 — CID 130277110

IUPAC1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1c2ncccc2CC1C(=O)O
InChIInChI=1S/C15H19N3O5/c1-15(2,3)23-14(22)17-8-11(19)18-10(13(20)21)7-9-5-4-6-16-12(9)18/h4-6,10H,7-8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyAHIQPDTZYNWQFB-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.95
Rot. Bonds3

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

1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 130277110) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID130277110
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1c2ncccc2CC1C(=O)O
InChIInChI=1S/C15H19N3O5/c1-15(2,3)23-14(22)17-8-11(19)18-10(13(20)21)7-9-5-4-6-16-12(9)18/h4-6,10H,7-8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyAHIQPDTZYNWQFB-UHFFFAOYSA-N
XLogP0.95
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 130277110) is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N1c2ncccc2CC1C(=O)O.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is AHIQPDTZYNWQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-15(2,3)23-14(22)17-8-11(19)18-10(13(20)21)7-9-5-4-6-16-12(9)18/h4-6,10H,7-8H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 130277110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).