9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate

C27H24FN3O3 — CID 68618357

About 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 68618357) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 68618357
• Molecular Formula: C27H24FN3O3
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.18
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C#N)cc1F
• InChI: InChI=1S/C27H24FN3O3/c1-16(2)25(26(32)30-24-12-11-17(14-29)13-23(24)28)31-27(33)34-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-13,16,22,25H,15H2,1-2H3,(H,30,32)(H,31,33)/t25-/m0/s1
• InChIKey: HTGLRZXEOKFZDN-VWLOTQADSA-N
• XLogP: 5.20
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 68618357) is 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C#N)cc1F.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HTGLRZXEOKFZDN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-16(2)25(26(32)30-24-12-11-17(14-29)13-23(24)28)31-27(33)34-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-13,16,22,25H,15H2,1-2H3,(H,30,32)(H,31,33)/t25-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 457.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68618357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).