[4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate

C19H29NO4 — CID 134520030

IUPAC[4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate
SMILESCCOC(=O)N(C)c1cc(C(C)(C)C)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C19H29NO4/c1-9-23-17(22)20(8)14-12-13(18(2,3)4)10-11-15(14)24-16(21)19(5,6)7/h10-12H,9H2,1-8H3
InChIKeyLDSMFLIWQIWBMP-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.53
Rot. Bonds3

About [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate

[4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate (PubChem CID 134520030) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate
PubChem CID134520030
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name[4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate
SMILESCCOC(=O)N(C)c1cc(C(C)(C)C)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C19H29NO4/c1-9-23-17(22)20(8)14-12-13(18(2,3)4)10-11-15(14)24-16(21)19(5,6)7/h10-12H,9H2,1-8H3
InChIKeyLDSMFLIWQIWBMP-UHFFFAOYSA-N
XLogP4.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-N-methylacetamide
CID 115139672
N-(5-tert-butyl-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193389
ethyl N-[5-[ethoxycarbonyl(methyl)amino]naphthalen-1-yl]-N-methylcarbamate
CID 66870694
ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
CID 122517402
1-(5-tert-butyl-2-methoxyphenyl)-1,3-dimethylurea
CID 115168970
ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
CID 139792676
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)acetate
CID 82553794
ethyl 2-amino-2-(5-tert-butyl-2-methoxyphenyl)butanoate
CID 3261124
N-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropanamide
CID 115162393
ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
CID 653465
ethyl N-(2-carbamoylphenyl)-N-methylcarbamate
CID 174425529

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate (CID 134520030) is [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate is CCOC(=O)N(C)c1cc(C(C)(C)C)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate?
The InChIKey is LDSMFLIWQIWBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-9-23-17(22)20(8)14-12-13(18(2,3)4)10-11-15(14)24-16(21)19(5,6)7/h10-12H,9H2,1-8H3.
What are the key properties of [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate?
[4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate has a molecular weight of 335.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[ethoxycarbonyl(methyl)amino]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134520030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).