[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate

C16H19NO5 — CID 97246711

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1cccc(C2OCCO2)c1
InChIInChI=1S/C16H19NO5/c1-3-7-17-14(18)11(2)22-15(19)12-5-4-6-13(10-12)16-20-8-9-21-16/h3-6,10-11,16H,1,7-9H2,2H3,(H,17,18)/t11-/m1/s1
InChIKeyOMNFLIPSBJYZBI-LLVKDONJSA-N
MW305.33 g/mol
LogP1.58
Rot. Bonds6

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate (PubChem CID 97246711) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate
PubChem CID97246711
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1cccc(C2OCCO2)c1
InChIInChI=1S/C16H19NO5/c1-3-7-17-14(18)11(2)22-15(19)12-5-4-6-13(10-12)16-20-8-9-21-16/h3-6,10-11,16H,1,7-9H2,2H3,(H,17,18)/t11-/m1/s1
InChIKeyOMNFLIPSBJYZBI-LLVKDONJSA-N
XLogP1.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.58
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

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18091504
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
CID 8884408
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062402
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
CID 51907878
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 9305131
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8735266
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951920
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55420956
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 8943218

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate (CID 97246711) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate is C=CCNC(=O)[C@@H](C)OC(=O)c1cccc(C2OCCO2)c1.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate?
The InChIKey is OMNFLIPSBJYZBI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-7-17-14(18)11(2)22-15(19)12-5-4-6-13(10-12)16-20-8-9-21-16/h3-6,10-11,16H,1,7-9H2,2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate has a molecular weight of 305.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate is sourced from PubChem (CID 97246711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).