tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C22H34N2O5 — CID 11304321

IUPACtert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC[C@H](NC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H34N2O5/c1-21(2,3)29-20(25)24-13-18-19(28-22(4,5)27-18)17(24)12-23-16(14-26-6)15-10-8-7-9-11-15/h7-11,16-19,23H,12-14H2,1-6H3/t16-,17+,18-,19+/m0/s1
InChIKeyFPRYOGUYURRSER-ZSYWTGECSA-N
MW406.52 g/mol
LogP3.10
Rot. Bonds6

About tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11304321) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11304321
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nametert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC[C@H](NC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H34N2O5/c1-21(2,3)29-20(25)24-13-18-19(28-22(4,5)27-18)17(24)12-23-16(14-26-6)15-10-8-7-9-11-15/h7-11,16-19,23H,12-14H2,1-6H3/t16-,17+,18-,19+/m0/s1
InChIKeyFPRYOGUYURRSER-ZSYWTGECSA-N
XLogP3.10
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11304321) is tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COC[C@H](NC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is FPRYOGUYURRSER-ZSYWTGECSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-21(2,3)29-20(25)24-13-18-19(28-22(4,5)27-18)17(24)12-23-16(14-26-6)15-10-8-7-9-11-15/h7-11,16-19,23H,12-14H2,1-6H3/t16-,17+,18-,19+/m0/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11304321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).