tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate

C14H17N3O3 — CID 136602521

IUPACtert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESC/C(=N\O)c1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H17N3O3/c1-9(16-19)10-5-6-12-11(15-10)7-8-17(12)13(18)20-14(2,3)4/h5-8,19H,1-4H3/b16-9+
InChIKeyNMLNKNYNQBVEJR-CXUHLZMHSA-N
MW275.31 g/mol
LogP3.02
Rot. Bonds1

About tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 136602521) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID136602521
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nametert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESC/C(=N\O)c1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H17N3O3/c1-9(16-19)10-5-6-12-11(15-10)7-8-17(12)13(18)20-14(2,3)4/h5-8,19H,1-4H3/b16-9+
InChIKeyNMLNKNYNQBVEJR-CXUHLZMHSA-N
XLogP3.02
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689830
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
CID 71304622
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 136602521) is tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate is C/C(=N\O)c1ccc2c(ccn2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is NMLNKNYNQBVEJR-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(16-19)10-5-6-12-11(15-10)7-8-17(12)13(18)20-14(2,3)4/h5-8,19H,1-4H3/b16-9+.
What are the key properties of tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 136602521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).