tert-butyl 4-(5-hydroxypentylamino)butanoate

C13H27NO3 — CID 176899460

IUPACtert-butyl 4-(5-hydroxypentylamino)butanoate
SMILESCC(C)(C)OC(=O)CCCNCCCCCO
InChIInChI=1S/C13H27NO3/c1-13(2,3)17-12(16)8-7-10-14-9-5-4-6-11-15/h14-15H,4-11H2,1-3H3
InChIKeyPEUNKHNLYVMXPT-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.86
Rot. Bonds9

About tert-butyl 4-(5-hydroxypentylamino)butanoate

tert-butyl 4-(5-hydroxypentylamino)butanoate (PubChem CID 176899460) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is tert-butyl 4-(5-hydroxypentylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-hydroxypentylamino)butanoate
PubChem CID176899460
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nametert-butyl 4-(5-hydroxypentylamino)butanoate
SMILESCC(C)(C)OC(=O)CCCNCCCCCO
InChIInChI=1S/C13H27NO3/c1-13(2,3)17-12(16)8-7-10-14-9-5-4-6-11-15/h14-15H,4-11H2,1-3H3
InChIKeyPEUNKHNLYVMXPT-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666
tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
CID 58260359
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
ethyl 4-(4-hydroxybutylamino)butanoate
CID 64580289
ditert-butyl pentanedioate
CID 3016405
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54383502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-hydroxypentylamino)butanoate?
The IUPAC name of tert-butyl 4-(5-hydroxypentylamino)butanoate (CID 176899460) is tert-butyl 4-(5-hydroxypentylamino)butanoate.
What is the SMILES notation for tert-butyl 4-(5-hydroxypentylamino)butanoate?
The canonical SMILES for tert-butyl 4-(5-hydroxypentylamino)butanoate is CC(C)(C)OC(=O)CCCNCCCCCO.
What is the InChIKey of tert-butyl 4-(5-hydroxypentylamino)butanoate?
The InChIKey is PEUNKHNLYVMXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-13(2,3)17-12(16)8-7-10-14-9-5-4-6-11-15/h14-15H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(5-hydroxypentylamino)butanoate?
tert-butyl 4-(5-hydroxypentylamino)butanoate has a molecular weight of 245.36 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-hydroxypentylamino)butanoate is sourced from PubChem (CID 176899460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).