(2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

C19H27FN2O4 — CID 144893159

IUPAC(2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](N)CCC(=O)N1C[C@H](OCc2ccc(CCF)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H27FN2O4/c1-13(21)2-7-18(23)22-11-16(10-17(22)19(24)25)26-12-15-5-3-14(4-6-15)8-9-20/h3-6,13,16-17H,2,7-12,21H2,1H3,(H,24,25)/t13-,16-,17+/m1/s1
InChIKeyHHJKRAOIWAMIRL-XYPHTWIQSA-N
MW366.43 g/mol
LogP1.90
Rot. Bonds9

About (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 144893159) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
PubChem CID144893159
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name(2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](N)CCC(=O)N1C[C@H](OCc2ccc(CCF)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H27FN2O4/c1-13(21)2-7-18(23)22-11-16(10-17(22)19(24)25)26-12-15-5-3-14(4-6-15)8-9-20/h3-6,13,16-17H,2,7-12,21H2,1H3,(H,24,25)/t13-,16-,17+/m1/s1
InChIKeyHHJKRAOIWAMIRL-XYPHTWIQSA-N
XLogP1.90
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (CID 144893159) is (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is C[C@@H](N)CCC(=O)N1C[C@H](OCc2ccc(CCF)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is HHJKRAOIWAMIRL-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-13(21)2-7-18(23)22-11-16(10-17(22)19(24)25)26-12-15-5-3-14(4-6-15)8-9-20/h3-6,13,16-17H,2,7-12,21H2,1H3,(H,24,25)/t13-,16-,17+/m1/s1.
What are the key properties of (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 366.43 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144893159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).