[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

C16H17FN2O4 — CID 46658393

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(F)c1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C16H17FN2O4/c1-10(15(21)19-16(22)18-13-6-7-13)23-14(20)8-5-11-3-2-4-12(17)9-11/h2-5,8-10,13H,6-7H2,1H3,(H2,18,19,21,22)/b8-5+
InChIKeyFXKSTUWGCJGMKK-VMPITWQZSA-N
MW320.32 g/mol
LogP1.76
Rot. Bonds5

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 46658393) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID46658393
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(F)c1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C16H17FN2O4/c1-10(15(21)19-16(22)18-13-6-7-13)23-14(20)8-5-11-3-2-4-12(17)9-11/h2-5,8-10,13H,6-7H2,1H3,(H2,18,19,21,22)/b8-5+
InChIKeyFXKSTUWGCJGMKK-VMPITWQZSA-N
XLogP1.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.76
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

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 51730191
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021340
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880824
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740508
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935540
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18278824
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637701
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021208

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 46658393) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1cccc(F)c1)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is FXKSTUWGCJGMKK-VMPITWQZSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-10(15(21)19-16(22)18-13-6-7-13)23-14(20)8-5-11-3-2-4-12(17)9-11/h2-5,8-10,13H,6-7H2,1H3,(H2,18,19,21,22)/b8-5+.
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 320.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 46658393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).