tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate

C20H34N2O2 — CID 56982223

IUPACtert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate
SMILESCCCCC(N)(CCCc1cccnc1)CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O2/c1-5-6-12-20(21,14-11-18(23)24-19(2,3)4)13-7-9-17-10-8-15-22-16-17/h8,10,15-16H,5-7,9,11-14,21H2,1-4H3
InChIKeyRZUFZXIEMXWEDO-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.41
Rot. Bonds10

About tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate

tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate (PubChem CID 56982223) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate
PubChem CID56982223
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Nametert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate
SMILESCCCCC(N)(CCCc1cccnc1)CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O2/c1-5-6-12-20(21,14-11-18(23)24-19(2,3)4)13-7-9-17-10-8-15-22-16-17/h8,10,15-16H,5-7,9,11-14,21H2,1-4H3
InChIKeyRZUFZXIEMXWEDO-UHFFFAOYSA-N
XLogP4.41
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-oxo-5-pyridin-3-ylpentanoate
CID 58498103
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522
3-(4,4-dimethylhexyl)pyridine
CID 54117003
3-amino-3-methyl-1-pyridin-3-ylhexan-2-one
CID 116557063
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate
CID 19075739
tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate
CID 71846092
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
2-amino-2-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 60848389
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
CID 118973535
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate?
The IUPAC name of tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate (CID 56982223) is tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate.
What is the SMILES notation for tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate?
The canonical SMILES for tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate is CCCCC(N)(CCCc1cccnc1)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate?
The InChIKey is RZUFZXIEMXWEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-5-6-12-20(21,14-11-18(23)24-19(2,3)4)13-7-9-17-10-8-15-22-16-17/h8,10,15-16H,5-7,9,11-14,21H2,1-4H3.
What are the key properties of tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate?
tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate has a molecular weight of 334.50 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate is sourced from PubChem (CID 56982223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).