tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate

C13H19N3O4S — CID 148695842

IUPACtert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate
SMILESCC(C)(C)OC(=O)CCCSc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)20-11(17)5-4-8-21-10-7-6-9(16(18)19)12(14)15-10/h6-7H,4-5,8H2,1-3H3,(H2,14,15)
InChIKeyNUJVIAUJXHGBKD-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate

tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate (PubChem CID 148695842) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate
PubChem CID148695842
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nametert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate
SMILESCC(C)(C)OC(=O)CCCSc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)20-11(17)5-4-8-21-10-7-6-9(16(18)19)12(14)15-10/h6-7H,4-5,8H2,1-3H3,(H2,14,15)
InChIKeyNUJVIAUJXHGBKD-UHFFFAOYSA-N
XLogP2.79
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate?
The IUPAC name of tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate (CID 148695842) is tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate.
What is the SMILES notation for tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate?
The canonical SMILES for tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate is CC(C)(C)OC(=O)CCCSc1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate?
The InChIKey is NUJVIAUJXHGBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,3)20-11(17)5-4-8-21-10-7-6-9(16(18)19)12(14)15-10/h6-7H,4-5,8H2,1-3H3,(H2,14,15).
What are the key properties of tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate?
tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate has a molecular weight of 313.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate is sourced from PubChem (CID 148695842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).