1-phenylethyl 4-(tert-butylamino)butanoate

C16H25NO2 — CID 160511213

IUPAC1-phenylethyl 4-(tert-butylamino)butanoate
SMILESCC(OC(=O)CCCNC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-13(14-9-6-5-7-10-14)19-15(18)11-8-12-17-16(2,3)4/h5-7,9-10,13,17H,8,11-12H2,1-4H3
InChIKeyRACBLLPFTRFOPT-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.46
Rot. Bonds6

About 1-phenylethyl 4-(tert-butylamino)butanoate

1-phenylethyl 4-(tert-butylamino)butanoate (PubChem CID 160511213) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-phenylethyl 4-(tert-butylamino)butanoate.

Molecular Properties

Compound Name1-phenylethyl 4-(tert-butylamino)butanoate
PubChem CID160511213
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-phenylethyl 4-(tert-butylamino)butanoate
SMILESCC(OC(=O)CCCNC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-13(14-9-6-5-7-10-14)19-15(18)11-8-12-17-16(2,3)4/h5-7,9-10,13,17H,8,11-12H2,1-4H3
InChIKeyRACBLLPFTRFOPT-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.46
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

1-phenylethyl 4-(propan-2-ylamino)butanoate
CID 61278056
1-phenylethyl 3-anilinopropanoate
CID 61277472
1-phenylethyl 6-amino-4,4-dimethylhexanoate
CID 65285278
methane;1-phenylethyl butanoate
CID 175131064
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
CID 53309734
ethanol;1-phenylethyl propanoate
CID 175279617
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 4-(tert-butylamino)butanoate?
The IUPAC name of 1-phenylethyl 4-(tert-butylamino)butanoate (CID 160511213) is 1-phenylethyl 4-(tert-butylamino)butanoate.
What is the SMILES notation for 1-phenylethyl 4-(tert-butylamino)butanoate?
The canonical SMILES for 1-phenylethyl 4-(tert-butylamino)butanoate is CC(OC(=O)CCCNC(C)(C)C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 4-(tert-butylamino)butanoate?
The InChIKey is RACBLLPFTRFOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13(14-9-6-5-7-10-14)19-15(18)11-8-12-17-16(2,3)4/h5-7,9-10,13,17H,8,11-12H2,1-4H3.
What are the key properties of 1-phenylethyl 4-(tert-butylamino)butanoate?
1-phenylethyl 4-(tert-butylamino)butanoate has a molecular weight of 263.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 4-(tert-butylamino)butanoate is sourced from PubChem (CID 160511213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).