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

C26H32F2N2O5 — CID 176629221

IUPACbenzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)C1(F)CC1)C12CCC(F)(CC1)CC2
InChIInChI=1S/C26H32F2N2O5/c27-25-9-6-24(7-10-25,8-11-25)20(29-23(34)26(28)12-13-26)21(32)30-15-18(31)14-19(30)22(33)35-16-17-4-2-1-3-5-17/h1-5,18-20,31H,6-16H2,(H,29,34)/t18-,19+,20?,24?,25?/m1/s1
InChIKeyPVFHXHHIUZAKSL-MLRKPOMWSA-N
MW490.55 g/mol
LogP2.74
Rot. Bonds7

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

benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 176629221) has the molecular formula C26H32F2N2O5 and a molecular weight of 490.55 g/mol. Its IUPAC name is benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID176629221
Molecular FormulaC26H32F2N2O5
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Namebenzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)C1(F)CC1)C12CCC(F)(CC1)CC2
InChIInChI=1S/C26H32F2N2O5/c27-25-9-6-24(7-10-25,8-11-25)20(29-23(34)26(28)12-13-26)21(32)30-15-18(31)14-19(30)22(33)35-16-17-4-2-1-3-5-17/h1-5,18-20,31H,6-16H2,(H,29,34)/t18-,19+,20?,24?,25?/m1/s1
InChIKeyPVFHXHHIUZAKSL-MLRKPOMWSA-N
XLogP2.74
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 176629221) is benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)C1(F)CC1)C12CCC(F)(CC1)CC2.
What is the InChIKey of benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is PVFHXHHIUZAKSL-MLRKPOMWSA-N. The full InChI is InChI=1S/C26H32F2N2O5/c27-25-9-6-24(7-10-25,8-11-25)20(29-23(34)26(28)12-13-26)21(32)30-15-18(31)14-19(30)22(33)35-16-17-4-2-1-3-5-17/h1-5,18-20,31H,6-16H2,(H,29,34)/t18-,19+,20?,24?,25?/m1/s1.
What are the key properties of benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 490.55 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-1-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 176629221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).