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

C18H25N3O3S — CID 86689830

IUPACtert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(=N[S@](=O)C(C)(C)C)c1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H25N3O3S/c1-12(20-25(23)18(5,6)7)13-8-9-15-14(19-13)10-11-21(15)16(22)24-17(2,3)4/h8-11H,1-7H3/t25-/m1/s1
InChIKeyTUXQTLGQFJSQTF-RUZDIDTESA-N
MW363.48 g/mol
LogP4.09
Rot. Bonds2

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

tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 86689830) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID86689830
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nametert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(=N[S@](=O)C(C)(C)C)c1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H25N3O3S/c1-12(20-25(23)18(5,6)7)13-8-9-15-14(19-13)10-11-21(15)16(22)24-17(2,3)4/h8-11H,1-7H3/t25-/m1/s1
InChIKeyTUXQTLGQFJSQTF-RUZDIDTESA-N
XLogP4.09
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 86689830) is tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate is CC(=N[S@](=O)C(C)(C)C)c1ccc2c(ccn2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is TUXQTLGQFJSQTF-RUZDIDTESA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-12(20-25(23)18(5,6)7)13-8-9-15-14(19-13)10-11-21(15)16(22)24-17(2,3)4/h8-11H,1-7H3/t25-/m1/s1.
What are the key properties of tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 86689830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).