tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate

C16H25NO3 — CID 175506804

IUPACtert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate
SMILESCC(C)(C)OC(=O)CCC(N)CCc1cccc(O)c1
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(19)10-9-13(17)8-7-12-5-4-6-14(18)11-12/h4-6,11,13,18H,7-10,17H2,1-3H3
InChIKeyCHCVRRJCHDICHD-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate

tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate (PubChem CID 175506804) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate
PubChem CID175506804
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate
SMILESCC(C)(C)OC(=O)CCC(N)CCc1cccc(O)c1
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(19)10-9-13(17)8-7-12-5-4-6-14(18)11-12/h4-6,11,13,18H,7-10,17H2,1-3H3
InChIKeyCHCVRRJCHDICHD-UHFFFAOYSA-N
XLogP2.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4,5-diaminopentanoate
CID 54288904
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
tert-butyl N-[4-(3-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730384
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
tert-butyl 4,8-diaminooctanoate
CID 155444691
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate
CID 160747680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate?
The IUPAC name of tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate (CID 175506804) is tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate.
What is the SMILES notation for tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate?
The canonical SMILES for tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate is CC(C)(C)OC(=O)CCC(N)CCc1cccc(O)c1.
What is the InChIKey of tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate?
The InChIKey is CHCVRRJCHDICHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)20-15(19)10-9-13(17)8-7-12-5-4-6-14(18)11-12/h4-6,11,13,18H,7-10,17H2,1-3H3.
What are the key properties of tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate?
tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate has a molecular weight of 279.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate is sourced from PubChem (CID 175506804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).