1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid

C13H16FNO2 — CID 19691457

IUPAC1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(CF)CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16FNO2/c14-9-13(12(16)17)6-7-15(10-13)8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17)
InChIKeyLGUXJYDNYCOOLG-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.93
Rot. Bonds4

About 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid

1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 19691457) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID19691457
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(CF)CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16FNO2/c14-9-13(12(16)17)6-7-15(10-13)8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17)
InChIKeyLGUXJYDNYCOOLG-UHFFFAOYSA-N
XLogP1.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487
1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55166742
3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65064228
3-ethyl-1-[(2-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65063893
[(3S)-1-benzyl-3-(dibenzylamino)pyrrolidin-3-yl]methanol
CID 54376302
(3R)-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 95402837
4-benzyl-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 122657647

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid (CID 19691457) is 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(CF)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LGUXJYDNYCOOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-9-13(12(16)17)6-7-15(10-13)8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17).
What are the key properties of 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid?
1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 19691457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).