9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H26ClN3O4 — CID 57262300

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 57262300) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 57262300
• Molecular Formula: C28H26ClN3O4
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.16
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Cl)NO1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H26ClN3O4/c29-26-15-19(36-32-26)16-30-27(33)25(14-18-8-2-1-3-9-18)31-28(34)35-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,15,19,24-25,32H,14,16-17H2,(H,30,33)(H,31,34)/t19?,25-/m0/s1
• InChIKey: STGQFQSBANMTRQ-BIAFCPFJSA-N
• XLogP: 4.24
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 57262300) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Cl)NO1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is STGQFQSBANMTRQ-BIAFCPFJSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c29-26-15-19(36-32-26)16-30-27(33)25(14-18-8-2-1-3-9-18)31-28(34)35-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,15,19,24-25,32H,14,16-17H2,(H,30,33)(H,31,34)/t19?,25-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 503.99 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57262300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).