methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate

C16H22N2O4 — CID 162735023

IUPACmethyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
SMILESCOC(=O)N1[C@@H]2COC[C@@H]2[C@H](NCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C16H22N2O4/c1-21-16(20)18-13(8-19)15(12-9-22-10-14(12)18)17-7-11-5-3-2-4-6-11/h2-6,12-15,17,19H,7-10H2,1H3/t12-,13-,14+,15-/m0/s1
InChIKeyYBLBLKMBJBWMBD-XQLPTFJDSA-N
MW306.36 g/mol
LogP0.60
Rot. Bonds4

About methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate

methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate (PubChem CID 162735023) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
PubChem CID162735023
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
SMILESCOC(=O)N1[C@@H]2COC[C@@H]2[C@H](NCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C16H22N2O4/c1-21-16(20)18-13(8-19)15(12-9-22-10-14(12)18)17-7-11-5-3-2-4-6-11/h2-6,12-15,17,19H,7-10H2,1H3/t12-,13-,14+,15-/m0/s1
InChIKeyYBLBLKMBJBWMBD-XQLPTFJDSA-N
XLogP0.60
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate (CID 162735023) is methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate is COC(=O)N1[C@@H]2COC[C@@H]2[C@H](NCc2ccccc2)[C@@H]1CO.
What is the InChIKey of methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The InChIKey is YBLBLKMBJBWMBD-XQLPTFJDSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-21-16(20)18-13(8-19)15(12-9-22-10-14(12)18)17-7-11-5-3-2-4-6-11/h2-6,12-15,17,19H,7-10H2,1H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR,6aS)-3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 162735023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).