tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C17H25Cl2N3O3S — CID 122501360

IUPACtert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](C)(NS(=O)C(C)(C)C)c2cc(Cl)nc(Cl)c21
InChIInChI=1S/C17H25Cl2N3O3S/c1-15(2,3)25-14(23)22-9-17(7,21-26(24)16(4,5)6)10-8-11(18)20-13(19)12(10)22/h8,21H,9H2,1-7H3/t17-,26?/m0/s1
InChIKeyBDGLUDFEHHFHOB-WFFHQLTOSA-N
MW422.38 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 122501360) has the molecular formula C17H25Cl2N3O3S and a molecular weight of 422.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID122501360
Molecular FormulaC17H25Cl2N3O3S
Molecular Weight422.38 g/mol
Exact Mass421.10
IUPAC Nametert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](C)(NS(=O)C(C)(C)C)c2cc(Cl)nc(Cl)c21
InChIInChI=1S/C17H25Cl2N3O3S/c1-15(2,3)25-14(23)22-9-17(7,21-26(24)16(4,5)6)10-8-11(18)20-13(19)12(10)22/h8,21H,9H2,1-7H3/t17-,26?/m0/s1
InChIKeyBDGLUDFEHHFHOB-WFFHQLTOSA-N
XLogP4.41
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 122501360) is tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@](C)(NS(=O)C(C)(C)C)c2cc(Cl)nc(Cl)c21.
What is the InChIKey of tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is BDGLUDFEHHFHOB-WFFHQLTOSA-N. The full InChI is InChI=1S/C17H25Cl2N3O3S/c1-15(2,3)25-14(23)22-9-17(7,21-26(24)16(4,5)6)10-8-11(18)20-13(19)12(10)22/h8,21H,9H2,1-7H3/t17-,26?/m0/s1.
What are the key properties of tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 422.38 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(tert-butylsulfinylamino)-5,7-dichloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 122501360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).