tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate

C17H26N2O4 — CID 170959736

IUPACtert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-15(21)8-6-4-5-7-11-18-16(22)13-9-10-14(20)19-12-13/h9-10,12H,4-8,11H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyNGUUWIMEBAYABF-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.40
Rot. Bonds8

About tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate

tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate (PubChem CID 170959736) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate
PubChem CID170959736
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-15(21)8-6-4-5-7-11-18-16(22)13-9-10-14(20)19-12-13/h9-10,12H,4-8,11H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyNGUUWIMEBAYABF-UHFFFAOYSA-N
XLogP2.40
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate?
The IUPAC name of tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate (CID 170959736) is tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate?
The canonical SMILES for tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate is CC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate?
The InChIKey is NGUUWIMEBAYABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-15(21)8-6-4-5-7-11-18-16(22)13-9-10-14(20)19-12-13/h9-10,12H,4-8,11H2,1-3H3,(H,18,22)(H,19,20).
What are the key properties of tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate?
tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate has a molecular weight of 322.41 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate is sourced from PubChem (CID 170959736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).