(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H17FN2O2 — CID 133134347

IUPAC(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(CN2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H17FN2O2/c20-16-7-5-15(6-8-16)17-11-22(12-18(17)19(23)24)10-14-3-1-13(9-21)2-4-14/h1-8,17-18H,10-12H2,(H,23,24)/t17-,18+/m1/s1
InChIKeyMFZVPCLAKOOUJE-MSOLQXFVSA-N
MW324.36 g/mol
LogP3.00
Rot. Bonds4

About (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 133134347) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID133134347
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(CN2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H17FN2O2/c20-16-7-5-15(6-8-16)17-11-22(12-18(17)19(23)24)10-14-3-1-13(9-21)2-4-14/h1-8,17-18H,10-12H2,(H,23,24)/t17-,18+/m1/s1
InChIKeyMFZVPCLAKOOUJE-MSOLQXFVSA-N
XLogP3.00
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 133134347) is (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is N#Cc1ccc(CN2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MFZVPCLAKOOUJE-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H17FN2O2/c20-16-7-5-15(6-8-16)17-11-22(12-18(17)19(23)24)10-14-3-1-13(9-21)2-4-14/h1-8,17-18H,10-12H2,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133134347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).