[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate

C17H17NO4 — CID 7696873

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCN(C)C(=O)[C@@H](OC(=O)/C=C/c1ccco1)c1ccccc1
InChIInChI=1S/C17H17NO4/c1-18(2)17(20)16(13-7-4-3-5-8-13)22-15(19)11-10-14-9-6-12-21-14/h3-12,16H,1-2H3/b11-10+/t16-/m0/s1
InChIKeyOQWXNRPWYGMMEW-OFAQMXQXSA-N
MW299.33 g/mol
LogP2.67
Rot. Bonds5

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7696873) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7696873
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCN(C)C(=O)[C@@H](OC(=O)/C=C/c1ccco1)c1ccccc1
InChIInChI=1S/C17H17NO4/c1-18(2)17(20)16(13-7-4-3-5-8-13)22-15(19)11-10-14-9-6-12-21-14/h3-12,16H,1-2H3/b11-10+/t16-/m0/s1
InChIKeyOQWXNRPWYGMMEW-OFAQMXQXSA-N
XLogP2.67
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-phenylprop-2-enoate
CID 9415418
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7705908
(1,3-dioxo-1,3-diphenylpropan-2-yl) (Z)-3-(furan-2-yl)prop-2-enoate
CID 2423576
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8835462
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7716196
2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl (E)-3-(furan-2-yl)prop-2-enoate;3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl (E)-3-(furan-2-yl)prop-2-enoate
CID 70001163
N-benzhydryl-3-(furan-2-yl)prop-2-enamide
CID 880414
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6254540
(2-formylphenyl) 3-(furan-2-yl)prop-2-enoate
CID 888865

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7696873) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate is CN(C)C(=O)[C@@H](OC(=O)/C=C/c1ccco1)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is OQWXNRPWYGMMEW-OFAQMXQXSA-N. The full InChI is InChI=1S/C17H17NO4/c1-18(2)17(20)16(13-7-4-3-5-8-13)22-15(19)11-10-14-9-6-12-21-14/h3-12,16H,1-2H3/b11-10+/t16-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 299.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7696873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).