9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate

C32H28N2O5 — CID 2461108

About 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 2461108) has the molecular formula C32H28N2O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 2461108
• Molecular Formula: C32H28N2O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.20
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C32H28N2O5/c35-31(33-18-22-14-15-29-30(17-22)39-20-38-29)28(16-21-8-2-1-3-9-21)34-32(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-15,17,27-28H,16,18-20H2,(H,33,35)(H,34,36)/t28-/m1/s1
• InChIKey: XMUNMAHHSSOBJJ-MUUNZHRXSA-N
• XLogP: 5.18
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 2461108) is 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is XMUNMAHHSSOBJJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H28N2O5/c35-31(33-18-22-14-15-29-30(17-22)39-20-38-29)28(16-21-8-2-1-3-9-21)34-32(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-15,17,27-28H,16,18-20H2,(H,33,35)(H,34,36)/t28-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 520.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 2461108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).