methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate

C16H20FNO3 — CID 43423694

IUPACmethyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)/C=C/c1cccc(F)c1)C(=O)OC
InChIInChI=1S/C16H20FNO3/c1-4-10-16(2,15(20)21-3)18-14(19)9-8-12-6-5-7-13(17)11-12/h5-9,11H,4,10H2,1-3H3,(H,18,19)/b9-8+
InChIKeySYHYKNLRTRJMBV-CMDGGOBGSA-N
MW293.34 g/mol
LogP2.69
Rot. Bonds6

About methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate

methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate (PubChem CID 43423694) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate
PubChem CID43423694
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)/C=C/c1cccc(F)c1)C(=O)OC
InChIInChI=1S/C16H20FNO3/c1-4-10-16(2,15(20)21-3)18-14(19)9-8-12-6-5-7-13(17)11-12/h5-9,11H,4,10H2,1-3H3,(H,18,19)/b9-8+
InChIKeySYHYKNLRTRJMBV-CMDGGOBGSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

D-Leucine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449732
DL-Valine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449722
methyl (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 27146790
methyl (2S)-4-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
CID 32043730
methyl (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 41589820
methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
CID 166629804
methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate
CID 166631182
DL-Leucine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449731
methyl N-cinnamoylvalinate
CID 5720862
methyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]propanoate
CID 118934224
DL-Norleucine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449723
methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
CID 154718197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate (CID 43423694) is methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate is CCCC(C)(NC(=O)/C=C/c1cccc(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate?
The InChIKey is SYHYKNLRTRJMBV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-4-10-16(2,15(20)21-3)18-14(19)9-8-12-6-5-7-13(17)11-12/h5-9,11H,4,10H2,1-3H3,(H,18,19)/b9-8+.
What are the key properties of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate?
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate has a molecular weight of 293.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate is sourced from PubChem (CID 43423694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).