[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C19H17N3O6 — CID 7860598

IUPAC[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17N3O6/c1-12(19(25)21-15-7-5-14(6-8-15)18(20)24)28-17(23)11-4-13-2-9-16(10-3-13)22(26)27/h2-12H,1H3,(H2,20,24)(H,21,25)/b11-4+/t12-/m1/s1
InChIKeyJJIXNHMPWUWPTA-KBVBDRTLSA-N
MW383.36 g/mol
LogP2.28
Rot. Bonds7

About [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7860598) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7860598
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17N3O6/c1-12(19(25)21-15-7-5-14(6-8-15)18(20)24)28-17(23)11-4-13-2-9-16(10-3-13)22(26)27/h2-12H,1H3,(H2,20,24)(H,21,25)/b11-4+/t12-/m1/s1
InChIKeyJJIXNHMPWUWPTA-KBVBDRTLSA-N
XLogP2.28
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852676
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 24652408
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852657
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780683
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4687686
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718488
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42973859
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718489
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55488272

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7860598) is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is JJIXNHMPWUWPTA-KBVBDRTLSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-12(19(25)21-15-7-5-14(6-8-15)18(20)24)28-17(23)11-4-13-2-9-16(10-3-13)22(26)27/h2-12H,1H3,(H2,20,24)(H,21,25)/b11-4+/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 383.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7860598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).