[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate

C16H21NO3 — CID 12066047

IUPAC[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
SMILESC=CCC(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-5-9-13(14(18)17-16(2,3)4)20-15(19)12-10-7-6-8-11-12/h5-8,10-11,13H,1,9H2,2-4H3,(H,17,18)
InChIKeyOGADKFGGHMZKPC-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.70
Rot. Bonds5

About [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate

[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate (PubChem CID 12066047) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
PubChem CID12066047
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
SMILESC=CCC(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-5-9-13(14(18)17-16(2,3)4)20-15(19)12-10-7-6-8-11-12/h5-8,10-11,13H,1,9H2,2-4H3,(H,17,18)
InChIKeyOGADKFGGHMZKPC-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate
CID 6710144
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene
CID 153349547
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
CID 72711911
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907
(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
CID 23126060
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate (CID 12066047) is [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate is C=CCC(OC(=O)c1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate?
The InChIKey is OGADKFGGHMZKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-9-13(14(18)17-16(2,3)4)20-15(19)12-10-7-6-8-11-12/h5-8,10-11,13H,1,9H2,2-4H3,(H,17,18).
What are the key properties of [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate?
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate has a molecular weight of 275.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate is sourced from PubChem (CID 12066047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).