[3-oxo-1-(prop-2-enoylamino)pentyl] acetate

C10H15NO4 — CID 87556945

IUPAC[3-oxo-1-(prop-2-enoylamino)pentyl] acetate
SMILESC=CC(=O)NC(CC(=O)CC)OC(C)=O
InChIInChI=1S/C10H15NO4/c1-4-8(13)6-10(15-7(3)12)11-9(14)5-2/h5,10H,2,4,6H2,1,3H3,(H,11,14)
InChIKeyFUXGHLZEEOPMJY-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.55
Rot. Bonds6

About [3-oxo-1-(prop-2-enoylamino)pentyl] acetate

[3-oxo-1-(prop-2-enoylamino)pentyl] acetate (PubChem CID 87556945) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is [3-oxo-1-(prop-2-enoylamino)pentyl] acetate.

Molecular Properties

Compound Name[3-oxo-1-(prop-2-enoylamino)pentyl] acetate
PubChem CID87556945
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name[3-oxo-1-(prop-2-enoylamino)pentyl] acetate
SMILESC=CC(=O)NC(CC(=O)CC)OC(C)=O
InChIInChI=1S/C10H15NO4/c1-4-8(13)6-10(15-7(3)12)11-9(14)5-2/h5,10H,2,4,6H2,1,3H3,(H,11,14)
InChIKeyFUXGHLZEEOPMJY-UHFFFAOYSA-N
XLogP0.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate
CID 87558337
N-(2,4-dioxohexan-3-yl)prop-2-enamide
CID 139752538
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
N-[ethoxy(hydroxy)methyl]prop-2-enamide
CID 54426891
methyl 3-(prop-2-enoylamino)butanoate
CID 139498956
N-[2-(dimethylamino)pentan-3-yl]prop-2-enamide
CID 87997510
3-acetyloxypent-4-enoic acid
CID 72978320
N-(1,2-dihydroxybutyl)prop-2-enamide
CID 174879831
ethyl 2-hydroxy-2-(prop-2-enoylamino)acetate;methoxymethane
CID 18997976
N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide
CID 156751161
sodium N-propan-2-ylprop-2-enamide
CID 19004870
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905

Frequently Asked Questions

What is the IUPAC name of [3-oxo-1-(prop-2-enoylamino)pentyl] acetate?
The IUPAC name of [3-oxo-1-(prop-2-enoylamino)pentyl] acetate (CID 87556945) is [3-oxo-1-(prop-2-enoylamino)pentyl] acetate.
What is the SMILES notation for [3-oxo-1-(prop-2-enoylamino)pentyl] acetate?
The canonical SMILES for [3-oxo-1-(prop-2-enoylamino)pentyl] acetate is C=CC(=O)NC(CC(=O)CC)OC(C)=O.
What is the InChIKey of [3-oxo-1-(prop-2-enoylamino)pentyl] acetate?
The InChIKey is FUXGHLZEEOPMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-8(13)6-10(15-7(3)12)11-9(14)5-2/h5,10H,2,4,6H2,1,3H3,(H,11,14).
What are the key properties of [3-oxo-1-(prop-2-enoylamino)pentyl] acetate?
[3-oxo-1-(prop-2-enoylamino)pentyl] acetate has a molecular weight of 213.23 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-1-(prop-2-enoylamino)pentyl] acetate is sourced from PubChem (CID 87556945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).