9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate

C49H63N3O8Si2 — CID 140965549

About 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate (PubChem CID 140965549) has the molecular formula C49H63N3O8Si2 and a molecular weight of 878.23 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate
• PubChem CID: 140965549
• Molecular Formula: C49H63N3O8Si2
• Molecular Weight: 878.23 g/mol
• Exact Mass: 877.42
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate
• SMILES: COc1cc(C(=O)N2C=C(c3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C49H63N3O8Si2/c1-31(2)62(32(3)4,33(5)6)60-46-27-44(52(55)56)42(26-45(46)57-10)47(53)51-28-35(25-37(51)29-59-61(11,12)49(7,8)9)34-21-23-36(24-22-34)50-48(54)58-30-43-40-19-15-13-17-38(40)39-18-14-16-20-41(39)43/h13-24,26-28,31-33,37,43H,25,29-30H2,1-12H3,(H,50,54)/t37-/m0/s1
• InChIKey: WRYDGVZOEGGHNB-QNGWXLTQSA-N
• XLogP: 12.80
• TPSA: 129.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.23
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate (CID 140965549) is 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate is COc1cc(C(=O)N2C=C(c3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate?

The InChIKey is WRYDGVZOEGGHNB-QNGWXLTQSA-N. The full InChI is InChI=1S/C49H63N3O8Si2/c1-31(2)62(32(3)4,33(5)6)60-46-27-44(52(55)56)42(26-45(46)57-10)47(53)51-28-35(25-37(51)29-59-61(11,12)49(7,8)9)34-21-23-36(24-22-34)50-48(54)58-30-43-40-19-15-13-17-38(40)39-18-14-16-20-41(39)43/h13-24,26-28,31-33,37,43H,25,29-30H2,1-12H3,(H,50,54)/t37-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate?

9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate has a molecular weight of 878.23 g/mol, XLogP of 12.80, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]phenyl]carbamate is sourced from PubChem (CID 140965549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).