ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate

C15H20FNO2 — CID 54443836

IUPACethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CF)CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H20FNO2/c1-2-19-14(18)15(11-16)8-9-17(12-15)10-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyWQBHMWMSIUYBSQ-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.41
Rot. Bonds5

About ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate

ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 54443836) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
PubChem CID54443836
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Nameethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CF)CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H20FNO2/c1-2-19-14(18)15(11-16)8-9-17(12-15)10-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyWQBHMWMSIUYBSQ-UHFFFAOYSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 3-[benzoyl(methyl)amino]-1-benzylpyrrolidine-3-carboxylate
CID 22359901
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62353874
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate (CID 54443836) is ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate is CCOC(=O)C1(CF)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is WQBHMWMSIUYBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-2-19-14(18)15(11-16)8-9-17(12-15)10-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate?
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 54443836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).