methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate

C20H21FN2O2 — CID 126107817

IUPACmethyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(/N=C/c2ccc(N3CCCC3)c(F)c2)c1
InChIInChI=1S/C20H21FN2O2/c1-14-5-7-16(20(24)25-2)12-18(14)22-13-15-6-8-19(17(21)11-15)23-9-3-4-10-23/h5-8,11-13H,3-4,9-10H2,1-2H3/b22-13+
InChIKeyYLHVBFKIARCKQC-LPYMAVHISA-N
MW340.40 g/mol
LogP4.27
Rot. Bonds4

About methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate

methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate (PubChem CID 126107817) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate
PubChem CID126107817
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Namemethyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(/N=C/c2ccc(N3CCCC3)c(F)c2)c1
InChIInChI=1S/C20H21FN2O2/c1-14-5-7-16(20(24)25-2)12-18(14)22-13-15-6-8-19(17(21)11-15)23-9-3-4-10-23/h5-8,11-13H,3-4,9-10H2,1-2H3/b22-13+
InChIKeyYLHVBFKIARCKQC-LPYMAVHISA-N
XLogP4.27
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate (CID 126107817) is methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(/N=C/c2ccc(N3CCCC3)c(F)c2)c1.
What is the InChIKey of methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate?
The InChIKey is YLHVBFKIARCKQC-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-14-5-7-16(20(24)25-2)12-18(14)22-13-15-6-8-19(17(21)11-15)23-9-3-4-10-23/h5-8,11-13H,3-4,9-10H2,1-2H3/b22-13+.
What are the key properties of methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate?
methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate has a molecular weight of 340.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate is sourced from PubChem (CID 126107817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).