[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C15H18FNO3 — CID 2603829

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCC[C@H](C)NC(=O)COC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-3-11(2)17-14(18)10-20-15(19)9-8-12-6-4-5-7-13(12)16/h4-9,11H,3,10H2,1-2H3,(H,17,18)/b9-8+/t11-/m0/s1
InChIKeyHIIVXVOEWDCGIU-FBOQAHMBSA-N
MW279.31 g/mol
LogP2.30
Rot. Bonds6

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 2603829) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID2603829
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCC[C@H](C)NC(=O)COC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-3-11(2)17-14(18)10-20-15(19)9-8-12-6-4-5-7-13(12)16/h4-9,11H,3,10H2,1-2H3,(H,17,18)/b9-8+/t11-/m0/s1
InChIKeyHIIVXVOEWDCGIU-FBOQAHMBSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.30
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

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881949
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970041
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
methyl 2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607823
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970069
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55400451
methyl (2S,3S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
CID 9289081
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613278

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 2603829) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is CC[C@H](C)NC(=O)COC(=O)/C=C/c1ccccc1F.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is HIIVXVOEWDCGIU-FBOQAHMBSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-11(2)17-14(18)10-20-15(19)9-8-12-6-4-5-7-13(12)16/h4-9,11H,3,10H2,1-2H3,(H,17,18)/b9-8+/t11-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 279.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2603829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).