benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

C22H25NO5 — CID 90661902

IUPACbenzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCO[C@@H]1O[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-25-21-20(26-14-16-8-4-2-5-9-16)19-18(28-21)12-13-23(19)22(24)27-15-17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyCKBNYTXRUSOIJZ-DOIPELPJSA-N
MW383.44 g/mol
LogP3.35
Rot. Bonds6

About benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 90661902) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID90661902
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namebenzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCO[C@@H]1O[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-25-21-20(26-14-16-8-4-2-5-9-16)19-18(28-21)12-13-23(19)22(24)27-15-17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyCKBNYTXRUSOIJZ-DOIPELPJSA-N
XLogP3.35
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 90661902) is benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is CO[C@@H]1O[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is CKBNYTXRUSOIJZ-DOIPELPJSA-N. The full InChI is InChI=1S/C22H25NO5/c1-25-21-20(26-14-16-8-4-2-5-9-16)19-18(28-21)12-13-23(19)22(24)27-15-17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 90661902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).