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

C19H17ClN2O4 — CID 8603883

IUPAC[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17ClN2O4/c1-12(19(25)22-16-8-6-14(7-9-16)18(21)24)26-17(23)10-5-13-3-2-4-15(20)11-13/h2-12H,1H3,(H2,21,24)(H,22,25)/b10-5+/t12-/m1/s1
InChIKeyDKWFOALCQHFWNX-SBKJXLNCSA-N
MW372.81 g/mol
LogP3.02
Rot. Bonds6

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

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 8603883) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID8603883
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17ClN2O4/c1-12(19(25)22-16-8-6-14(7-9-16)18(21)24)26-17(23)10-5-13-3-2-4-15(20)11-13/h2-12H,1H3,(H2,21,24)(H,22,25)/b10-5+/t12-/m1/s1
InChIKeyDKWFOALCQHFWNX-SBKJXLNCSA-N
XLogP3.02
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787178
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780683
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 24652408
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4211254
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970520
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621701

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 8603883) is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccc(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is DKWFOALCQHFWNX-SBKJXLNCSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-12(19(25)22-16-8-6-14(7-9-16)18(21)24)26-17(23)10-5-13-3-2-4-15(20)11-13/h2-12H,1H3,(H2,21,24)(H,22,25)/b10-5+/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 372.81 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 8603883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).