9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate

C27H26N4O3 — CID 39846471

About 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 39846471) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 39846471
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)n1nnc2ccccc21
• InChI: InChI=1S/C27H26N4O3/c1-3-17(2)25(26(32)31-24-15-9-8-14-23(24)29-30-31)28-27(33)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-15,17,22,25H,3,16H2,1-2H3,(H,28,33)/t17-,25-/m0/s1
• InChIKey: IKMXWZASEGNYID-GKVSMKOHSA-N
• XLogP: 5.02
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate (CID 39846471) is 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)n1nnc2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is IKMXWZASEGNYID-GKVSMKOHSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-3-17(2)25(26(32)31-24-15-9-8-14-23(24)29-30-31)28-27(33)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-15,17,22,25H,3,16H2,1-2H3,(H,28,33)/t17-,25-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 39846471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).