[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate

C17H25NO3 — CID 171352409

IUPAC[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
SMILESCC(C)C(OC(=O)Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12(2)15(16(20)18-17(3,4)5)21-14(19)11-13-9-7-6-8-10-13/h6-10,12,15H,11H2,1-5H3,(H,18,20)
InChIKeyBVZRMQXFURRHMB-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.71
Rot. Bonds5

About [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate

[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate (PubChem CID 171352409) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
PubChem CID171352409
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
SMILESCC(C)C(OC(=O)Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12(2)15(16(20)18-17(3,4)5)21-14(19)11-13-9-7-6-8-10-13/h6-10,12,15H,11H2,1-5H3,(H,18,20)
InChIKeyBVZRMQXFURRHMB-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.71
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-phenylacetate?
The IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate (CID 171352409) is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate.
What is the SMILES notation for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate?
The canonical SMILES for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate is CC(C)C(OC(=O)Cc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate?
The InChIKey is BVZRMQXFURRHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)15(16(20)18-17(3,4)5)21-14(19)11-13-9-7-6-8-10-13/h6-10,12,15H,11H2,1-5H3,(H,18,20).
What are the key properties of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate?
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate has a molecular weight of 291.39 g/mol, XLogP of 2.71, 5 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-phenylacetate is sourced from PubChem (CID 171352409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).