tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate

C17H25NO3 — CID 143675549

IUPACtert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(C=O)C(C)(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-16(2,3)14(11-19)18-13-9-7-12(8-10-13)15(20)21-17(4,5)6/h7-11,14,18H,1-6H3
InChIKeyFAYNLWBMKWZTQO-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate

tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate (PubChem CID 143675549) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate
PubChem CID143675549
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(C=O)C(C)(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-16(2,3)14(11-19)18-13-9-7-12(8-10-13)15(20)21-17(4,5)6/h7-11,14,18H,1-6H3
InChIKeyFAYNLWBMKWZTQO-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-(benzylamino)benzoate
CID 67130530
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
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CID 134581727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate?
The IUPAC name of tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate (CID 143675549) is tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(C=O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate?
The InChIKey is FAYNLWBMKWZTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2,3)14(11-19)18-13-9-7-12(8-10-13)15(20)21-17(4,5)6/h7-11,14,18H,1-6H3.
What are the key properties of tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate?
tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate has a molecular weight of 291.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate is sourced from PubChem (CID 143675549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).