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

C24H38N2O7 — CID 11454115

IUPACtert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOCOC[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CN[C@@H](CO)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O7/c1-23(2,3)33-22(28)26-18(12-25-17(13-27)16-10-8-7-9-11-16)20-21(32-24(4,5)31-20)19(26)14-30-15-29-6/h7-11,17-21,25,27H,12-15H2,1-6H3/t17-,18+,19+,20+,21-/m0/s1
InChIKeyKILVIBLVNPGGSB-QSUVIHHLSA-N
MW466.58 g/mol
LogP2.44
Rot. Bonds9

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

tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11454115) has the molecular formula C24H38N2O7 and a molecular weight of 466.58 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11454115
Molecular FormulaC24H38N2O7
Molecular Weight466.58 g/mol
Exact Mass466.27
IUPAC Nametert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOCOC[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CN[C@@H](CO)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O7/c1-23(2,3)33-22(28)26-18(12-25-17(13-27)16-10-8-7-9-11-16)20-21(32-24(4,5)31-20)19(26)14-30-15-29-6/h7-11,17-21,25,27H,12-15H2,1-6H3/t17-,18+,19+,20+,21-/m0/s1
InChIKeyKILVIBLVNPGGSB-QSUVIHHLSA-N
XLogP2.44
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11454115) is tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-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 (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COCOC[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CN[C@@H](CO)c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is KILVIBLVNPGGSB-QSUVIHHLSA-N. The full InChI is InChI=1S/C24H38N2O7/c1-23(2,3)33-22(28)26-18(12-25-17(13-27)16-10-8-7-9-11-16)20-21(32-24(4,5)31-20)19(26)14-30-15-29-6/h7-11,17-21,25,27H,12-15H2,1-6H3/t17-,18+,19+,20+,21-/m0/s1.
What are the key properties of tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6R,6aR)-6-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-4-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11454115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).