(3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H25FN2O3 — CID 70728879

IUPAC(3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H25FN2O3/c20-15-7-5-14(6-8-15)16-11-21(12-17(16)19(24)25)13-18(23)22-9-3-1-2-4-10-22/h5-8,16-17H,1-4,9-13H2,(H,24,25)/t16-,17+/m0/s1
InChIKeyOZIDGPUMFZITEG-DLBZAZTESA-N
MW348.42 g/mol
LogP2.33
Rot. Bonds4

About (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70728879) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70728879
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name(3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H25FN2O3/c20-15-7-5-14(6-8-15)16-11-21(12-17(16)19(24)25)13-18(23)22-9-3-1-2-4-10-22/h5-8,16-17H,1-4,9-13H2,(H,24,25)/t16-,17+/m0/s1
InChIKeyOZIDGPUMFZITEG-DLBZAZTESA-N
XLogP2.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70728879) is (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OZIDGPUMFZITEG-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25FN2O3/c20-15-7-5-14(6-8-15)16-11-21(12-17(16)19(24)25)13-18(23)22-9-3-1-2-4-10-22/h5-8,16-17H,1-4,9-13H2,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70728879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).