(2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

C14H18N2O5 — CID 164630678

IUPAC(2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCOc1ccc2c(n1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(19)16-9(12(17)18)7-8-5-6-10(20-4)15-11(8)16/h5-6,9H,7H2,1-4H3,(H,17,18)/t9-/m0/s1
InChIKeyKEPOFCHCGFTVGT-VIFPVBQESA-N
MW294.31 g/mol
LogP1.84
Rot. Bonds2

About (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

(2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 164630678) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID164630678
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCOc1ccc2c(n1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(19)16-9(12(17)18)7-8-5-6-10(20-4)15-11(8)16/h5-6,9H,7H2,1-4H3,(H,17,18)/t9-/m0/s1
InChIKeyKEPOFCHCGFTVGT-VIFPVBQESA-N
XLogP1.84
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-1H,2H,3H-pyrrolo(2,3-b)pyridine-2-carboxylic acid hydrochloride
CID 137964518
1-[Di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid
CID 139559337
methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate
CID 168942243
(2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 169718465
4,4-Difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 169729422
6-methoxy-1-(2,2,2-trifluoroacetyl)-1H,2H,3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 165921307
(6-Methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methanone
CID 167928509
(4R,9aR)-6-Ethoxy-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester
CID 21044425
6-methoxy-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
CID 58398947
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 58797877
1-cyclobutyl-6-methoxy-1H-pyrrolo[2,3-b]pyridin-2(3H)-one
CID 66734443
Butyl 3-[2-{(2,2-dimethylpropanoyl)[(2-oxo-1,3-dioxolan-4-yl)methyl]amino}-6-(methyloxy)-3-pyridinyl]propanoate
CID 68596362

Frequently Asked Questions

What is the IUPAC name of (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 164630678) is (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is COc1ccc2c(n1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2.
What is the InChIKey of (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is KEPOFCHCGFTVGT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2,3)21-13(19)16-9(12(17)18)7-8-5-6-10(20-4)15-11(8)16/h5-6,9H,7H2,1-4H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
(2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 164630678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).