(3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid

C26H30FN3O5 — CID 175208739

About (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid

(3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid (PubChem CID 175208739) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid
• PubChem CID: 175208739
• Molecular Formula: C26H30FN3O5
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.22
• IUPAC Name: (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid
• SMILES: CNC(=O)c1cc(C(=O)NCC[C@]2(F)CCCN(C(=O)O)C2)cc2c1O[C@H](C)[C@H]2c1ccccc1
• InChI: InChI=1S/C26H30FN3O5/c1-16-21(17-7-4-3-5-8-17)19-13-18(14-20(22(19)35-16)24(32)28-2)23(31)29-11-10-26(27)9-6-12-30(15-26)25(33)34/h3-5,7-8,13-14,16,21H,6,9-12,15H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)/t16-,21+,26-/m1/s1
• InChIKey: XFXUVXWIKQAACU-BSBLBABLSA-N
• XLogP: 3.56
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid (CID 175208739) is (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid is CNC(=O)c1cc(C(=O)NCC[C@]2(F)CCCN(C(=O)O)C2)cc2c1O[C@H](C)[C@H]2c1ccccc1.

What is the InChIKey of (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid?

The InChIKey is XFXUVXWIKQAACU-BSBLBABLSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-16-21(17-7-4-3-5-8-17)19-13-18(14-20(22(19)35-16)24(32)28-2)23(31)29-11-10-26(27)9-6-12-30(15-26)25(33)34/h3-5,7-8,13-14,16,21H,6,9-12,15H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)/t16-,21+,26-/m1/s1.

What are the key properties of (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid?

(3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid has a molecular weight of 483.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175208739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).