tert-butyl 2-(4-aminobutyl)-5-methylhexanoate

C15H31NO2 — CID 151498461

IUPACtert-butyl 2-(4-aminobutyl)-5-methylhexanoate
SMILESCC(C)CCC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO2/c1-12(2)9-10-13(8-6-7-11-16)14(17)18-15(3,4)5/h12-13H,6-11,16H2,1-5H3
InChIKeyPPXFFDLKZYSLNH-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.51
Rot. Bonds8

About tert-butyl 2-(4-aminobutyl)-5-methylhexanoate

tert-butyl 2-(4-aminobutyl)-5-methylhexanoate (PubChem CID 151498461) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is tert-butyl 2-(4-aminobutyl)-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-aminobutyl)-5-methylhexanoate
PubChem CID151498461
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Nametert-butyl 2-(4-aminobutyl)-5-methylhexanoate
SMILESCC(C)CCC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO2/c1-12(2)9-10-13(8-6-7-11-16)14(17)18-15(3,4)5/h12-13H,6-11,16H2,1-5H3
InChIKeyPPXFFDLKZYSLNH-UHFFFAOYSA-N
XLogP3.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.51
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 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
CID 173196777
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
tert-butyl 2-(ethoxymethyl)-6-methylheptanoate
CID 139783228
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl N-(3-aminopropyl)-N-(3-methylbutyl)carbamate
CID 117003967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-aminobutyl)-5-methylhexanoate?
The IUPAC name of tert-butyl 2-(4-aminobutyl)-5-methylhexanoate (CID 151498461) is tert-butyl 2-(4-aminobutyl)-5-methylhexanoate.
What is the SMILES notation for tert-butyl 2-(4-aminobutyl)-5-methylhexanoate?
The canonical SMILES for tert-butyl 2-(4-aminobutyl)-5-methylhexanoate is CC(C)CCC(CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-aminobutyl)-5-methylhexanoate?
The InChIKey is PPXFFDLKZYSLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-12(2)9-10-13(8-6-7-11-16)14(17)18-15(3,4)5/h12-13H,6-11,16H2,1-5H3.
What are the key properties of tert-butyl 2-(4-aminobutyl)-5-methylhexanoate?
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate has a molecular weight of 257.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-aminobutyl)-5-methylhexanoate is sourced from PubChem (CID 151498461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).