methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate

C18H22FNO4 — CID 154876912

IUPACmethyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1(Cc2cccc(F)c2)CCOCC1
InChIInChI=1S/C18H22FNO4/c1-23-16(21)6-3-9-20-17(22)18(7-10-24-11-8-18)13-14-4-2-5-15(19)12-14/h2-6,12H,7-11,13H2,1H3,(H,20,22)/b6-3+
InChIKeyVYMZKIJKCKYEIQ-ZZXKWVIFSA-N
MW335.38 g/mol
LogP2.01
Rot. Bonds6

About methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate

methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate (PubChem CID 154876912) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate
PubChem CID154876912
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Namemethyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1(Cc2cccc(F)c2)CCOCC1
InChIInChI=1S/C18H22FNO4/c1-23-16(21)6-3-9-20-17(22)18(7-10-24-11-8-18)13-14-4-2-5-15(19)12-14/h2-6,12H,7-11,13H2,1H3,(H,20,22)/b6-3+
InChIKeyVYMZKIJKCKYEIQ-ZZXKWVIFSA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]oxane-4-carboxamide
CID 139010634
N-ethyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082361
N-[(3-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129457932
4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 129454122
N-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 110111262
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455362
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129456443
N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 124938836
N-cyclopentyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129458761
N-[(4-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458157
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124938700

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate (CID 154876912) is methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1(Cc2cccc(F)c2)CCOCC1.
What is the InChIKey of methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate?
The InChIKey is VYMZKIJKCKYEIQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-23-16(21)6-3-9-20-17(22)18(7-10-24-11-8-18)13-14-4-2-5-15(19)12-14/h2-6,12H,7-11,13H2,1H3,(H,20,22)/b6-3+.
What are the key properties of methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate has a molecular weight of 335.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[4-[(3-fluorophenyl)methyl]oxane-4-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 154876912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).