[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate

C18H27NO3 — CID 171342575

IUPAC[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C18H27NO3/c1-11(2)15(16(20)19-18(5,6)7)22-17(21)14-12(3)9-8-10-13(14)4/h8-11,15H,1-7H3,(H,19,20)
InChIKeyNTSHCZWTPZANOP-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.40
Rot. Bonds4

About [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate

[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate (PubChem CID 171342575) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate
PubChem CID171342575
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C18H27NO3/c1-11(2)15(16(20)19-18(5,6)7)22-17(21)14-12(3)9-8-10-13(14)4/h8-11,15H,1-7H3,(H,19,20)
InChIKeyNTSHCZWTPZANOP-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate?
The IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate (CID 171342575) is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate.
What is the SMILES notation for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate?
The canonical SMILES for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OC(C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate?
The InChIKey is NTSHCZWTPZANOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11(2)15(16(20)19-18(5,6)7)22-17(21)14-12(3)9-8-10-13(14)4/h8-11,15H,1-7H3,(H,19,20).
What are the key properties of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate?
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate has a molecular weight of 305.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate is sourced from PubChem (CID 171342575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).