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

C27H36N2O5 — CID 11351841

IUPACtert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CN[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C27H36N2O5/c1-26(2,3)34-25(31)29-17-21-24(33-27(4,5)32-21)20(29)16-28-22(18-12-8-6-9-13-18)23(30)19-14-10-7-11-15-19/h6-15,20-24,28,30H,16-17H2,1-5H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyCNUVRWAQSZWGNP-OYTPZHDJSA-N
MW468.59 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]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-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11351841) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]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-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11351841
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Nametert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CN[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C27H36N2O5/c1-26(2,3)34-25(31)29-17-21-24(33-27(4,5)32-21)20(29)16-28-22(18-12-8-6-9-13-18)23(30)19-14-10-7-11-15-19/h6-15,20-24,28,30H,16-17H2,1-5H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyCNUVRWAQSZWGNP-OYTPZHDJSA-N
XLogP4.19
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]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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Related Compounds

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CID 11337024
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CID 118241547
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10252891
(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
CID 174234405
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CID 77223503
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CID 10597631
tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126501581
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]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-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11351841) is tert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]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-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]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-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CN[C@@H](c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is CNUVRWAQSZWGNP-OYTPZHDJSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-26(2,3)34-25(31)29-17-21-24(33-27(4,5)32-21)20(29)16-28-22(18-12-8-6-9-13-18)23(30)19-14-10-7-11-15-19/h6-15,20-24,28,30H,16-17H2,1-5H3/t20-,21+,22+,23-,24-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]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-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 468.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11351841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).