methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate

C16H25NO2 — CID 79629315

IUPACmethyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-15(2,3)12-7-9-13(10-8-12)17-11-16(4,5)14(18)19-6/h7-10,17H,11H2,1-6H3
InChIKeyBNGPTXKTTFHUMH-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.60
Rot. Bonds4

About methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate

methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate (PubChem CID 79629315) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
PubChem CID79629315
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-15(2,3)12-7-9-13(10-8-12)17-11-16(4,5)14(18)19-6/h7-10,17H,11H2,1-6H3
InChIKeyBNGPTXKTTFHUMH-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025
methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate
CID 115233602
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296
CID 23065812
CID 23065812
methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79624702
methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
CID 115233592
methyl 3-[(2-methoxy-4-pyridinyl)amino]-2,2-dimethylpropanoate
CID 114283843
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294
methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate
CID 115233608
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate (CID 79629315) is methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate?
The InChIKey is BNGPTXKTTFHUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-15(2,3)12-7-9-13(10-8-12)17-11-16(4,5)14(18)19-6/h7-10,17H,11H2,1-6H3.
What are the key properties of methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate?
methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate has a molecular weight of 263.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 79629315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).