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

C14H18FNO2 — CID 68947489

IUPAC(3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CF
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)/t12-,14-/m0/s1
InChIKeyFQHAUUJADABTDH-JSGCOSHPSA-N
MW251.30 g/mol
LogP2.18
Rot. Bonds4

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

(3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 68947489) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID68947489
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CF
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)/t12-,14-/m0/s1
InChIKeyFQHAUUJADABTDH-JSGCOSHPSA-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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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-benzylpyrrolidine-3-carboxylic Acid
CID 4617348
1-Benzylpiperidine-4-carboxylic acid
CID 4714983
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
N-Benzyl-3,3'-iminodipropionic Acid
CID 56973687
Ethyl 6-benzyl-2-oxa-6-azaspiro(3.4)octane-8-carboxylate
CID 119030500
(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 723633

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid (CID 68947489) is (3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CF.
What is the InChIKey of (3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FQHAUUJADABTDH-JSGCOSHPSA-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)/t12-,14-/m0/s1.
What are the key properties of (3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid?
(3R,4R)-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 (3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68947489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).