[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

C17H25NO5 — CID 163203538

IUPAC[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCNC[C@H](O)c1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C17H25NO5/c1-10(2)16(20)22-14-7-6-12(13(19)9-18-5)8-15(14)23-17(21)11(3)4/h6-8,10-11,13,18-19H,9H2,1-5H3/t13-/m0/s1
InChIKeyXUROVJXCRSDXKR-ZDUSSCGKSA-N
MW323.39 g/mol
LogP2.06
Rot. Bonds7

About [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (PubChem CID 163203538) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
PubChem CID163203538
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCNC[C@H](O)c1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C17H25NO5/c1-10(2)16(20)22-14-7-6-12(13(19)9-18-5)8-15(14)23-17(21)11(3)4/h6-8,10-11,13,18-19H,9H2,1-5H3/t13-/m0/s1
InChIKeyXUROVJXCRSDXKR-ZDUSSCGKSA-N
XLogP2.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
CID 134501095
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708
2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid
CID 70059281
[4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90727747
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
1-(4-bromo-3-methoxyphenyl)-2-(methylamino)ethanol
CID 83734466
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(methylamino)ethanol
CID 70603684
N-[2-ethoxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 112514063
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[4-fluoro-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90032210

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The IUPAC name of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (CID 163203538) is [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is CNC[C@H](O)c1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1.
What is the InChIKey of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The InChIKey is XUROVJXCRSDXKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO5/c1-10(2)16(20)22-14-7-6-12(13(19)9-18-5)8-15(14)23-17(21)11(3)4/h6-8,10-11,13,18-19H,9H2,1-5H3/t13-/m0/s1.
What are the key properties of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 323.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 163203538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).