methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate

C14H19NO4 — CID 171249651

IUPACmethyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cccc(OC(C)=O)c1
InChIInChI=1S/C14H19NO4/c1-9(16)19-11-7-5-6-10(8-11)12(15)14(2,3)13(17)18-4/h5-8,12H,15H2,1-4H3/t12-/m0/s1
InChIKeyXVLGXYSMVAFXQR-LBPRGKRZSA-N
MW265.31 g/mol
LogP1.81
Rot. Bonds4

About methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate

methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate (PubChem CID 171249651) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
PubChem CID171249651
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cccc(OC(C)=O)c1
InChIInChI=1S/C14H19NO4/c1-9(16)19-11-7-5-6-10(8-11)12(15)14(2,3)13(17)18-4/h5-8,12H,15H2,1-4H3/t12-/m0/s1
InChIKeyXVLGXYSMVAFXQR-LBPRGKRZSA-N
XLogP1.81
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171250944
methyl (3R)-3-amino-2,2-dimethyl-3-(3-phenylphenyl)propanoate;hydrochloride
CID 171244491
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
CID 171229323
[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
CID 171229351
[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
CID 171209724
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate (CID 171249651) is methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1cccc(OC(C)=O)c1.
What is the InChIKey of methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate?
The InChIKey is XVLGXYSMVAFXQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(16)19-11-7-5-6-10(8-11)12(15)14(2,3)13(17)18-4/h5-8,12H,15H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate?
methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate has a molecular weight of 265.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate is sourced from PubChem (CID 171249651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).