[1-(tert-butylamino)-1-oxooctan-2-yl] benzoate

C19H29NO3 — CID 86250122

IUPAC[1-(tert-butylamino)-1-oxooctan-2-yl] benzoate
SMILESCCCCCCC(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C19H29NO3/c1-5-6-7-11-14-16(17(21)20-19(2,3)4)23-18(22)15-12-9-8-10-13-15/h8-10,12-13,16H,5-7,11,14H2,1-4H3,(H,20,21)
InChIKeyUCMLGQRACXEGLF-UHFFFAOYSA-N
MW319.44 g/mol
LogP4.10
Rot. Bonds8

About [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate

[1-(tert-butylamino)-1-oxooctan-2-yl] benzoate (PubChem CID 86250122) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxooctan-2-yl] benzoate
PubChem CID86250122
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name[1-(tert-butylamino)-1-oxooctan-2-yl] benzoate
SMILESCCCCCCC(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C19H29NO3/c1-5-6-7-11-14-16(17(21)20-19(2,3)4)23-18(22)15-12-9-8-10-13-15/h8-10,12-13,16H,5-7,11,14H2,1-4H3,(H,20,21)
InChIKeyUCMLGQRACXEGLF-UHFFFAOYSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate (CID 86250122) is [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate is CCCCCCC(OC(=O)c1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate?
The InChIKey is UCMLGQRACXEGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-6-7-11-14-16(17(21)20-19(2,3)4)23-18(22)15-12-9-8-10-13-15/h8-10,12-13,16H,5-7,11,14H2,1-4H3,(H,20,21).
What are the key properties of [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate?
[1-(tert-butylamino)-1-oxooctan-2-yl] benzoate has a molecular weight of 319.44 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxooctan-2-yl] benzoate is sourced from PubChem (CID 86250122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).