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

C19H27FN2O4 — CID 123467376

IUPAC1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESCC(N)CCC(=O)N1CC(OCc2ccc(CCF)cc2)CC1C(=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)
InChIKeyHHJKRAOIWAMIRL-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.90
Rot. Bonds9

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

1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 123467376) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
PubChem CID123467376
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESCC(N)CCC(=O)N1CC(OCc2ccc(CCF)cc2)CC1C(=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)
InChIKeyHHJKRAOIWAMIRL-UHFFFAOYSA-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 1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (CID 123467376) is 1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is CC(N)CCC(=O)N1CC(OCc2ccc(CCF)cc2)CC1C(=O)O.
What is the InChIKey of 1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is HHJKRAOIWAMIRL-UHFFFAOYSA-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).
What are the key properties of 1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
1-(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 1-(4-aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123467376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).