methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate

C17H27NO3 — CID 82347574

IUPACmethyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate
SMILESCOC(=O)CCC(NC(C)(C)C)C(O)c1ccc(C)cc1
InChIInChI=1S/C17H27NO3/c1-12-6-8-13(9-7-12)16(20)14(18-17(2,3)4)10-11-15(19)21-5/h6-9,14,16,18,20H,10-11H2,1-5H3
InChIKeyZFCMFQDMNBPWOB-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate

methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate (PubChem CID 82347574) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate
PubChem CID82347574
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate
SMILESCOC(=O)CCC(NC(C)(C)C)C(O)c1ccc(C)cc1
InChIInChI=1S/C17H27NO3/c1-12-6-8-13(9-7-12)16(20)14(18-17(2,3)4)10-11-15(19)21-5/h6-9,14,16,18,20H,10-11H2,1-5H3
InChIKeyZFCMFQDMNBPWOB-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
CID 82347572
methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347944
methyl 5-(4-ethylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347788
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
methyl 5-hydroxy-5-(4-methoxyphenyl)-4-(propylamino)pentanoate
CID 82348400
methyl 5-(4-fluoro-3-methylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82349042
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
methyl 4-(cyclopropylamino)-5-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 82348405
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
CID 82347489
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
CID 82347684
2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol
CID 139880051

Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate?
The IUPAC name of methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate (CID 82347574) is methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate.
What is the SMILES notation for methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate?
The canonical SMILES for methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate is COC(=O)CCC(NC(C)(C)C)C(O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate?
The InChIKey is ZFCMFQDMNBPWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12-6-8-13(9-7-12)16(20)14(18-17(2,3)4)10-11-15(19)21-5/h6-9,14,16,18,20H,10-11H2,1-5H3.
What are the key properties of methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate?
methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate has a molecular weight of 293.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate is sourced from PubChem (CID 82347574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).