ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

C20H22FNO2 — CID 12922293

IUPACethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H22FNO2/c1-2-24-20(23)19-14-22(12-15-6-4-3-5-7-15)13-18(19)16-8-10-17(21)11-9-16/h3-11,18-19H,2,12-14H2,1H3
InChIKeyABXZOFRXQMFYAS-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.60
Rot. Bonds5

About ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 12922293) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID12922293
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Nameethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H22FNO2/c1-2-24-20(23)19-14-22(12-15-6-4-3-5-7-15)13-18(19)16-8-10-17(21)11-9-16/h3-11,18-19H,2,12-14H2,1H3
InChIKeyABXZOFRXQMFYAS-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (CID 12922293) is ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)CC1c1ccc(F)cc1.
What is the InChIKey of ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is ABXZOFRXQMFYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-2-24-20(23)19-14-22(12-15-6-4-3-5-7-15)13-18(19)16-8-10-17(21)11-9-16/h3-11,18-19H,2,12-14H2,1H3.
What are the key properties of ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 12922293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).