benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate

C33H28F2N2O3 — CID 163284057

IUPACbenzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)(F)[C@@H]2C(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]21
InChIInChI=1S/C33H28F2N2O3/c34-32(35)23-36(31(39)40-22-24-13-5-1-6-14-24)28-21-37(30(38)29(28)32)33(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2/t28-,29-/m0/s1
InChIKeyXIBXKYLNQQQYDS-VMPREFPWSA-N
MW538.59 g/mol
LogP6.09
Rot. Bonds6

About benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate

benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate (PubChem CID 163284057) has the molecular formula C33H28F2N2O3 and a molecular weight of 538.59 g/mol. Its IUPAC name is benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
PubChem CID163284057
Molecular FormulaC33H28F2N2O3
Molecular Weight538.59 g/mol
Exact Mass538.21
IUPAC Namebenzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)(F)[C@@H]2C(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]21
InChIInChI=1S/C33H28F2N2O3/c34-32(35)23-36(31(39)40-22-24-13-5-1-6-14-24)28-21-37(30(38)29(28)32)33(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2/t28-,29-/m0/s1
InChIKeyXIBXKYLNQQQYDS-VMPREFPWSA-N
XLogP6.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
CID 163284019
1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163283987
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 141191716
benzyl 1-tritylaziridine-2-carboxylate
CID 13191985
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
benzyl (3aS,7aR)-3,3-difluoro-5-[3-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 163284332

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate (CID 163284057) is benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate is O=C(OCc1ccccc1)N1CC(F)(F)[C@@H]2C(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]21.
What is the InChIKey of benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
The InChIKey is XIBXKYLNQQQYDS-VMPREFPWSA-N. The full InChI is InChI=1S/C33H28F2N2O3/c34-32(35)23-36(31(39)40-22-24-13-5-1-6-14-24)28-21-37(30(38)29(28)32)33(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2/t28-,29-/m0/s1.
What are the key properties of benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate has a molecular weight of 538.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 163284057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).