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

C15H29NO3 — CID 171346539

IUPAC[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C15H29NO3/c1-7-8-9-10-12(17)19-13(11(2)3)14(18)16-15(4,5)6/h11,13H,7-10H2,1-6H3,(H,16,18)
InChIKeyYSDUAORTLSFOST-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.05
Rot. Bonds7

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

[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate (PubChem CID 171346539) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate
PubChem CID171346539
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C15H29NO3/c1-7-8-9-10-12(17)19-13(11(2)3)14(18)16-15(4,5)6/h11,13H,7-10H2,1-6H3,(H,16,18)
InChIKeyYSDUAORTLSFOST-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] acetate
CID 137320880
[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,2-dimethylpropanoate
CID 171343675
[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] dodecanoate
CID 171351735
2-Ethyl-hexanoic acid 1-butylcarbamoyl-ethyl ester
CID 223957
N-tert-butyloxane-2-carboxamide
CID 64593242
[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-cyclopentylacetate
CID 92008094
1-Oxo-1-[(2,4,4-trimethylpentan-2-yl)amino]propan-2-yl dodecanoate
CID 220515
N-tert-butyl-2-(cyclopentylmethoxy)-3-methylbutanamide
CID 20790214
N-tert-butyl-2-ethoxy-3-(2-methylcyclopropyl)propanamide
CID 20790234
N-tert-butyl-3-(2-methylcyclopropyl)-2-propoxypropanamide
CID 20790249
N-tert-butyl-3-cyclobutyl-2-ethoxypropanamide
CID 20790255
N-tert-butyl-3-cyclobutyl-2-propoxypropanamide
CID 20790256

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate?
The IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate (CID 171346539) is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate.
What is the SMILES notation for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate?
The canonical SMILES for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is YSDUAORTLSFOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-7-8-9-10-12(17)19-13(11(2)3)14(18)16-15(4,5)6/h11,13H,7-10H2,1-6H3,(H,16,18).
What are the key properties of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate?
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] hexanoate has a molecular weight of 271.40 g/mol, XLogP of 3.05, 7 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] hexanoate is sourced from PubChem (CID 171346539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).