(2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C19H26F2N2O5 — CID 176629109

IUPAC(2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)C1(F)CC1)C12CCC(F)(CC1)CC2
InChIInChI=1S/C19H26F2N2O5/c20-18-4-1-17(2-5-18,3-6-18)13(22-16(28)19(21)7-8-19)14(25)23-10-11(24)9-12(23)15(26)27/h11-13,24H,1-10H2,(H,22,28)(H,26,27)/t11-,12+,13?,17?,18?/m1/s1
InChIKeyIXVAFUGFOGEKKA-XOEBGTIYSA-N
MW400.42 g/mol
LogP1.08
Rot. Bonds5

About (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 176629109) has the molecular formula C19H26F2N2O5 and a molecular weight of 400.42 g/mol. Its IUPAC name is (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID176629109
Molecular FormulaC19H26F2N2O5
Molecular Weight400.42 g/mol
Exact Mass400.18
IUPAC Name(2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)C1(F)CC1)C12CCC(F)(CC1)CC2
InChIInChI=1S/C19H26F2N2O5/c20-18-4-1-17(2-5-18,3-6-18)13(22-16(28)19(21)7-8-19)14(25)23-10-11(24)9-12(23)15(26)27/h11-13,24H,1-10H2,(H,22,28)(H,26,27)/t11-,12+,13?,17?,18?/m1/s1
InChIKeyIXVAFUGFOGEKKA-XOEBGTIYSA-N
XLogP1.08
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 176629109) is (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)C1(F)CC1)C12CCC(F)(CC1)CC2.
What is the InChIKey of (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is IXVAFUGFOGEKKA-XOEBGTIYSA-N. The full InChI is InChI=1S/C19H26F2N2O5/c20-18-4-1-17(2-5-18,3-6-18)13(22-16(28)19(21)7-8-19)14(25)23-10-11(24)9-12(23)15(26)27/h11-13,24H,1-10H2,(H,22,28)(H,26,27)/t11-,12+,13?,17?,18?/m1/s1.
What are the key properties of (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 400.42 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176629109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).