methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate

C19H23NO3 — CID 101139046

IUPACmethyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](Nc1cc(C)ccc1O)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-13-10-11-16(21)15(12-13)20-17(14-8-6-5-7-9-14)19(2,3)18(22)23-4/h5-12,17,20-21H,1-4H3/t17-/m1/s1
InChIKeyJCZDUUODDMPIOH-QGZVFWFLSA-N
MW313.40 g/mol
LogP4.05
Rot. Bonds5

About methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate

methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate (PubChem CID 101139046) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate
PubChem CID101139046
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](Nc1cc(C)ccc1O)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-13-10-11-16(21)15(12-13)20-17(14-8-6-5-7-9-14)19(2,3)18(22)23-4/h5-12,17,20-21H,1-4H3/t17-/m1/s1
InChIKeyJCZDUUODDMPIOH-QGZVFWFLSA-N
XLogP4.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1345142
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240436
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate
CID 102255580
methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate
CID 138031433
methyl 3-(dimethylamino)-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 116910352
2-bromo-5-methyl-N-(2,2,2-trifluoro-1-phenylethyl)aniline
CID 82757456
4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one
CID 122226378
methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
CID 134940817
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate (CID 101139046) is methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate is COC(=O)C(C)(C)[C@H](Nc1cc(C)ccc1O)c1ccccc1.
What is the InChIKey of methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is JCZDUUODDMPIOH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23NO3/c1-13-10-11-16(21)15(12-13)20-17(14-8-6-5-7-9-14)19(2,3)18(22)23-4/h5-12,17,20-21H,1-4H3/t17-/m1/s1.
What are the key properties of methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate?
methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 313.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 101139046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).