[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate

C21H22N2O5 — CID 8605121

IUPAC[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O5/c1-14(2)16-8-11-18(12-9-16)22-21(25)15(3)28-20(24)13-10-17-6-4-5-7-19(17)23(26)27/h4-15H,1-3H3,(H,22,25)/b13-10+/t15-/m1/s1
InChIKeyFUEJWVUTTAGPPU-NRMKIYEFSA-N
MW382.42 g/mol
LogP4.30
Rot. Bonds7

About [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 8605121) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID8605121
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O5/c1-14(2)16-8-11-18(12-9-16)22-21(25)15(3)28-20(24)13-10-17-6-4-5-7-19(17)23(26)27/h4-15H,1-3H3,(H,22,25)/b13-10+/t15-/m1/s1
InChIKeyFUEJWVUTTAGPPU-NRMKIYEFSA-N
XLogP4.30
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.30
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

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605122
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(2-nitrophenyl)prop-2-enoate
CID 7042844
[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 42974528
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8935588
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794930
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 42965380
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604943
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 55416791
1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 56793354

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 8605121) is [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate is CC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is FUEJWVUTTAGPPU-NRMKIYEFSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14(2)16-8-11-18(12-9-16)22-21(25)15(3)28-20(24)13-10-17-6-4-5-7-19(17)23(26)27/h4-15H,1-3H3,(H,22,25)/b13-10+/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 382.42 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8605121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).