(2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid

C13H16FNO2 — CID 57255905

IUPAC(2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-9-6-11(8-15(9)13(16)17)7-10-2-4-12(14)5-3-10/h2-5,9,11H,6-8H2,1H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyMYYLNCUNTDABHQ-MWLCHTKSSA-N
MW237.27 g/mol
LogP2.76
Rot. Bonds2

About (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid

(2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 57255905) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid
PubChem CID57255905
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-9-6-11(8-15(9)13(16)17)7-10-2-4-12(14)5-3-10/h2-5,9,11H,6-8H2,1H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyMYYLNCUNTDABHQ-MWLCHTKSSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid (CID 57255905) is (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid is C[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)O.
What is the InChIKey of (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is MYYLNCUNTDABHQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-6-11(8-15(9)13(16)17)7-10-2-4-12(14)5-3-10/h2-5,9,11H,6-8H2,1H3,(H,16,17)/t9-,11-/m1/s1.
What are the key properties of (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid?
(2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57255905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).