tert-butyl 3-(7-methyloctylamino)propanoate

C16H33NO2 — CID 114004290

IUPACtert-butyl 3-(7-methyloctylamino)propanoate
SMILESCC(C)CCCCCCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO2/c1-14(2)10-8-6-7-9-12-17-13-11-15(18)19-16(3,4)5/h14,17H,6-13H2,1-5H3
InChIKeyNIHCBRDHFUGDJT-UHFFFAOYSA-N
MW271.44 g/mol
LogP3.91
Rot. Bonds10

About tert-butyl 3-(7-methyloctylamino)propanoate

tert-butyl 3-(7-methyloctylamino)propanoate (PubChem CID 114004290) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is tert-butyl 3-(7-methyloctylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(7-methyloctylamino)propanoate
PubChem CID114004290
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Nametert-butyl 3-(7-methyloctylamino)propanoate
SMILESCC(C)CCCCCCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO2/c1-14(2)10-8-6-7-9-12-17-13-11-15(18)19-16(3,4)5/h14,17H,6-13H2,1-5H3
InChIKeyNIHCBRDHFUGDJT-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
CID 87946722
tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
3-(12-methyltridecylamino)propanoic acid
CID 168911693
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate
CID 103264069
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate
CID 170192834
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666
tert-butyl 3-[2-[methyl(propan-2-yl)amino]ethylamino]propanoate
CID 103249343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-methyloctylamino)propanoate?
The IUPAC name of tert-butyl 3-(7-methyloctylamino)propanoate (CID 114004290) is tert-butyl 3-(7-methyloctylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(7-methyloctylamino)propanoate?
The canonical SMILES for tert-butyl 3-(7-methyloctylamino)propanoate is CC(C)CCCCCCNCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(7-methyloctylamino)propanoate?
The InChIKey is NIHCBRDHFUGDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-14(2)10-8-6-7-9-12-17-13-11-15(18)19-16(3,4)5/h14,17H,6-13H2,1-5H3.
What are the key properties of tert-butyl 3-(7-methyloctylamino)propanoate?
tert-butyl 3-(7-methyloctylamino)propanoate has a molecular weight of 271.44 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-methyloctylamino)propanoate is sourced from PubChem (CID 114004290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).