tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate

C18H30N2O2 — CID 71002013

IUPACtert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate
SMILESCCCC(CCCC(=O)OC(C)(C)C)CNc1ccccn1
InChIInChI=1S/C18H30N2O2/c1-5-9-15(14-20-16-11-6-7-13-19-16)10-8-12-17(21)22-18(2,3)4/h6-7,11,13,15H,5,8-10,12,14H2,1-4H3,(H,19,20)
InChIKeyJSBLSXWXTKDHOV-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.42
Rot. Bonds9

About tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate

tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate (PubChem CID 71002013) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate.

Molecular Properties

Compound Nametert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate
PubChem CID71002013
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate
SMILESCCCC(CCCC(=O)OC(C)(C)C)CNc1ccccn1
InChIInChI=1S/C18H30N2O2/c1-5-9-15(14-20-16-11-6-7-13-19-16)10-8-12-17(21)22-18(2,3)4/h6-7,11,13,15H,5,8-10,12,14H2,1-4H3,(H,19,20)
InChIKeyJSBLSXWXTKDHOV-UHFFFAOYSA-N
XLogP4.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate 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 5-[(pyridin-2-ylamino)methyl]octanoate?
The IUPAC name of tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate (CID 71002013) is tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate.
What is the SMILES notation for tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate?
The canonical SMILES for tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate is CCCC(CCCC(=O)OC(C)(C)C)CNc1ccccn1.
What is the InChIKey of tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate?
The InChIKey is JSBLSXWXTKDHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-5-9-15(14-20-16-11-6-7-13-19-16)10-8-12-17(21)22-18(2,3)4/h6-7,11,13,15H,5,8-10,12,14H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate?
tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate has a molecular weight of 306.45 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(pyridin-2-ylamino)methyl]octanoate is sourced from PubChem (CID 71002013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).