(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate

C17H14N2O5 — CID 16961271

IUPAC(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESNC(=O)C(OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H14N2O5/c18-17(21)16(13-4-2-1-3-5-13)24-15(20)11-8-12-6-9-14(10-7-12)19(22)23/h1-11,16H,(H2,18,21)/b11-8+
InChIKeyIDNJKYGNFBMVAI-DHZHZOJOSA-N
MW326.31 g/mol
LogP2.38
Rot. Bonds6

About (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate

(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 16961271) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID16961271
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESNC(=O)C(OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H14N2O5/c18-17(21)16(13-4-2-1-3-5-13)24-15(20)11-8-12-6-9-14(10-7-12)19(22)23/h1-11,16H,(H2,18,21)/b11-8+
InChIKeyIDNJKYGNFBMVAI-DHZHZOJOSA-N
XLogP2.38
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852487
(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16596571
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790575
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 55417899
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860595
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-phenylprop-2-enoate
CID 9415418

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate (CID 16961271) is (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate is NC(=O)C(OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is IDNJKYGNFBMVAI-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H14N2O5/c18-17(21)16(13-4-2-1-3-5-13)24-15(20)11-8-12-6-9-14(10-7-12)19(22)23/h1-11,16H,(H2,18,21)/b11-8+.
What are the key properties of (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 326.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 16961271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).