ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate

C17H23FN2O2 — CID 154402673

IUPACethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate
SMILESCCC[C@]1(C(=O)OCC)CCCN1N=Cc1cccc(F)c1
InChIInChI=1S/C17H23FN2O2/c1-3-9-17(16(21)22-4-2)10-6-11-20(17)19-13-14-7-5-8-15(18)12-14/h5,7-8,12-13H,3-4,6,9-11H2,1-2H3/t17-/m1/s1
InChIKeyRSNXGJPJIRWJSO-QGZVFWFLSA-N
MW306.38 g/mol
LogP3.36
Rot. Bonds6

About ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate

ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate (PubChem CID 154402673) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate
PubChem CID154402673
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Nameethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate
SMILESCCC[C@]1(C(=O)OCC)CCCN1N=Cc1cccc(F)c1
InChIInChI=1S/C17H23FN2O2/c1-3-9-17(16(21)22-4-2)10-6-11-20(17)19-13-14-7-5-8-15(18)12-14/h5,7-8,12-13H,3-4,6,9-11H2,1-2H3/t17-/m1/s1
InChIKeyRSNXGJPJIRWJSO-QGZVFWFLSA-N
XLogP3.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(3-fluorophenyl)methylideneamino]-2-methylpyrrolidine-2-carboxylate
CID 154402670
3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 122033557
ethyl (Z)-2-fluoro-3-(3-fluorophenyl)prop-2-enoate
CID 641319
ethyl 1-methyl-2-(3-oxopropyl)pyrrolidine-2-carboxylate
CID 154990697
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
2-ethyl-1-[1-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 83080388
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
1-(3,5-dimethylpiperidin-1-yl)-2-[(E)-(3-fluorophenyl)methylideneamino]oxyethanone
CID 86932515
ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574688

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate (CID 154402673) is ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate is CCC[C@]1(C(=O)OCC)CCCN1N=Cc1cccc(F)c1.
What is the InChIKey of ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate?
The InChIKey is RSNXGJPJIRWJSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-3-9-17(16(21)22-4-2)10-6-11-20(17)19-13-14-7-5-8-15(18)12-14/h5,7-8,12-13H,3-4,6,9-11H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate?
ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 154402673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).