benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

C21H23FN2O3 — CID 67892120

IUPACbenzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2NC[C@H](OCc3ccc(F)cc3)[C@H]21
InChIInChI=1S/C21H23FN2O3/c22-17-8-6-16(7-9-17)13-26-19-12-23-18-10-11-24(20(18)19)21(25)27-14-15-4-2-1-3-5-15/h1-9,18-20,23H,10-14H2/t18-,19+,20+/m1/s1
InChIKeyXOXFGRCYAJKPQI-AABGKKOBSA-N
MW370.42 g/mol
LogP3.09
Rot. Bonds5

About benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 67892120) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID67892120
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Namebenzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2NC[C@H](OCc3ccc(F)cc3)[C@H]21
InChIInChI=1S/C21H23FN2O3/c22-17-8-6-16(7-9-17)13-26-19-12-23-18-10-11-24(20(18)19)21(25)27-14-15-4-2-1-3-5-15/h1-9,18-20,23H,10-14H2/t18-,19+,20+/m1/s1
InChIKeyXOXFGRCYAJKPQI-AABGKKOBSA-N
XLogP3.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 67892120) is benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2NC[C@H](OCc3ccc(F)cc3)[C@H]21.
What is the InChIKey of benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is XOXFGRCYAJKPQI-AABGKKOBSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-17-8-6-16(7-9-17)13-26-19-12-23-18-10-11-24(20(18)19)21(25)27-14-15-4-2-1-3-5-15/h1-9,18-20,23H,10-14H2/t18-,19+,20+/m1/s1.
What are the key properties of benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 67892120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).