1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid

C14H18FNO2 — CID 68947488

IUPAC1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CN(Cc2ccccc2)CC1CF
InChIInChI=1S/C14H18FNO2/c1-14(13(17)18)10-16(9-12(14)7-15)8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)
InChIKeyFQHAUUJADABTDH-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.18
Rot. Bonds4

About 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid

1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 68947488) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID68947488
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CN(Cc2ccccc2)CC1CF
InChIInChI=1S/C14H18FNO2/c1-14(13(17)18)10-16(9-12(14)7-15)8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)
InChIKeyFQHAUUJADABTDH-UHFFFAOYSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid (CID 68947488) is 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CN(Cc2ccccc2)CC1CF.
What is the InChIKey of 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FQHAUUJADABTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-14(13(17)18)10-16(9-12(14)7-15)8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18).
What are the key properties of 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid?
1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68947488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).