methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate

C18H18FNO2 — CID 134962946

IUPACmethyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NCc1ccccc1)c1ccccc1F
InChIInChI=1S/C18H18FNO2/c1-22-18(21)12-11-17(15-9-5-6-10-16(15)19)20-13-14-7-3-2-4-8-14/h2-12,17,20H,13H2,1H3/b12-11+/t17-/m1/s1
InChIKeyMWVZRBDLGPHZCF-FMQWLBJXSA-N
MW299.35 g/mol
LogP3.39
Rot. Bonds6

About methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate

methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate (PubChem CID 134962946) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate
PubChem CID134962946
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Namemethyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NCc1ccccc1)c1ccccc1F
InChIInChI=1S/C18H18FNO2/c1-22-18(21)12-11-17(15-9-5-6-10-16(15)19)20-13-14-7-3-2-4-8-14/h2-12,17,20H,13H2,1H3/b12-11+/t17-/m1/s1
InChIKeyMWVZRBDLGPHZCF-FMQWLBJXSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate?
The IUPAC name of methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate (CID 134962946) is methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate?
The canonical SMILES for methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate is COC(=O)/C=C/[C@@H](NCc1ccccc1)c1ccccc1F.
What is the InChIKey of methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate?
The InChIKey is MWVZRBDLGPHZCF-FMQWLBJXSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-22-18(21)12-11-17(15-9-5-6-10-16(15)19)20-13-14-7-3-2-4-8-14/h2-12,17,20H,13H2,1H3/b12-11+/t17-/m1/s1.
What are the key properties of methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate?
methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate has a molecular weight of 299.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate is sourced from PubChem (CID 134962946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).