methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate

C15H23NO4 — CID 82348500

IUPACmethyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate
SMILESCNC(CC(=O)OC)C(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H23NO4/c1-10(2)20-12-7-5-11(6-8-12)15(18)13(16-3)9-14(17)19-4/h5-8,10,13,15-16,18H,9H2,1-4H3
InChIKeySKDZXVKPVKVOSD-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.66
Rot. Bonds7

About methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate

methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate (PubChem CID 82348500) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate
PubChem CID82348500
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate
SMILESCNC(CC(=O)OC)C(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H23NO4/c1-10(2)20-12-7-5-11(6-8-12)15(18)13(16-3)9-14(17)19-4/h5-8,10,13,15-16,18H,9H2,1-4H3
InChIKeySKDZXVKPVKVOSD-UHFFFAOYSA-N
XLogP1.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate
CID 116955534
methyl 4-hydroxy-3-(3-hydroxypropylamino)-4-(4-methoxyphenyl)butanoate
CID 82348348
methyl 3-(4-propan-2-yloxyanilino)butanoate
CID 43536837
methyl 2-(methylamino)-2-(4-propan-2-yloxyphenyl)acetate
CID 54932725
methyl 5-amino-5-(4-propan-2-yloxyphenyl)pentanoate
CID 54927572
methyl 4-(4-ethoxyphenyl)-4-hydroxy-3-(propylamino)butanoate
CID 82348433
methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347944
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 163480884
3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 116957906
methyl 5-(4-ethylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347788
methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82349770

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate?
The IUPAC name of methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate (CID 82348500) is methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate.
What is the SMILES notation for methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate?
The canonical SMILES for methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate is CNC(CC(=O)OC)C(O)c1ccc(OC(C)C)cc1.
What is the InChIKey of methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate?
The InChIKey is SKDZXVKPVKVOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10(2)20-12-7-5-11(6-8-12)15(18)13(16-3)9-14(17)19-4/h5-8,10,13,15-16,18H,9H2,1-4H3.
What are the key properties of methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate?
methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate has a molecular weight of 281.35 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate is sourced from PubChem (CID 82348500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).