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

C28H36N2O6 — CID 46184729

IUPACtert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-2-oxo-1-(4-phenylphenyl)ethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(=O)[C@H](NC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H36N2O6/c1-27(2,3)36-26(32)30-17-22-24(35-28(4,5)34-22)21(30)16-29-23(25(31)33-6)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21-24,29H,16-17H2,1-6H3/t21-,22+,23-,24-/m1/s1
InChIKeyQSKKWDVYJGPPDK-UEQSERJNSA-N
MW496.60 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-2-oxo-1-(4-phenylphenyl)ethyl]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-2-oxo-1-(4-phenylphenyl)ethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 46184729) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-2-oxo-1-(4-phenylphenyl)ethyl]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-2-oxo-1-(4-phenylphenyl)ethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID46184729
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Nametert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-2-oxo-1-(4-phenylphenyl)ethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(=O)[C@H](NC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H36N2O6/c1-27(2,3)36-26(32)30-17-22-24(35-28(4,5)34-22)21(30)16-29-23(25(31)33-6)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21-24,29H,16-17H2,1-6H3/t21-,22+,23-,24-/m1/s1
InChIKeyQSKKWDVYJGPPDK-UEQSERJNSA-N
XLogP4.30
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-2-oxo-1-(4-phenylphenyl)ethyl]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-2-oxo-1-(4-phenylphenyl)ethyl]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-2-oxo-1-(4-phenylphenyl)ethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 46184729) is tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-2-oxo-1-(4-phenylphenyl)ethyl]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-2-oxo-1-(4-phenylphenyl)ethyl]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-2-oxo-1-(4-phenylphenyl)ethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COC(=O)[C@H](NC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-2-oxo-1-(4-phenylphenyl)ethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is QSKKWDVYJGPPDK-UEQSERJNSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-27(2,3)36-26(32)30-17-22-24(35-28(4,5)34-22)21(30)16-29-23(25(31)33-6)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21-24,29H,16-17H2,1-6H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-2-oxo-1-(4-phenylphenyl)ethyl]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-2-oxo-1-(4-phenylphenyl)ethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-4-[[[(1R)-2-methoxy-2-oxo-1-(4-phenylphenyl)ethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 46184729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).