[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate

C18H23NO5 — CID 18091504

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C18H23NO5/c1-3-10-19-17(20)13(2)24-18(21)14-6-8-15(9-7-14)23-12-16-5-4-11-22-16/h3,6-9,13,16H,1,4-5,10-12H2,2H3,(H,19,20)
InChIKeyOWHWLYFZCOFVMI-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.09
Rot. Bonds8

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 18091504) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID18091504
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C18H23NO5/c1-3-10-19-17(20)13(2)24-18(21)14-6-8-15(9-7-14)23-12-16-5-4-11-22-16/h3,6-9,13,16H,1,4-5,10-12H2,2H3,(H,19,20)
InChIKeyOWHWLYFZCOFVMI-UHFFFAOYSA-N
XLogP2.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8561650
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445362
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562904
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 11925814
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562745
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8562360
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445216
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2424310
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 39907902
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890
2-methyl-3-(methylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 119712739
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate (CID 18091504) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate is C=CCNC(=O)C(C)OC(=O)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is OWHWLYFZCOFVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-10-19-17(20)13(2)24-18(21)14-6-8-15(9-7-14)23-12-16-5-4-11-22-16/h3,6-9,13,16H,1,4-5,10-12H2,2H3,(H,19,20).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 333.38 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 18091504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).