tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C23H33NO6 — CID 56934619

IUPACtert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO6/c1-7-27-17(25)14-13-16-19-20(29-23(5,6)28-19)18(15-11-9-8-10-12-15)24(16)21(26)30-22(2,3)4/h8-12,16,18-20H,7,13-14H2,1-6H3/t16-,18+,19-,20+/m1/s1
InChIKeyQVLKNKCEFNRXBT-MDNKFWRPSA-N
MW419.52 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 56934619) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID56934619
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO6/c1-7-27-17(25)14-13-16-19-20(29-23(5,6)28-19)18(15-11-9-8-10-12-15)24(16)21(26)30-22(2,3)4/h8-12,16,18-20H,7,13-14H2,1-6H3/t16-,18+,19-,20+/m1/s1
InChIKeyQVLKNKCEFNRXBT-MDNKFWRPSA-N
XLogP4.21
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,4S,6R,6aR)-6-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 56934615
1-O-benzyl 2-O-ethyl 4-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-aminopyrrole-1,2-dicarboxylate
CID 170851385
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (3aS,4S,6R,6aR)-4-(2-hydroxy-6-oxo-1H-pyridin-3-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 130443413
tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11393171
tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158115
tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139825775
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
CID 135235540
1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate
CID 132821013
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
CID 11111561
2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate
CID 135032423

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 56934619) is tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCOC(=O)CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is QVLKNKCEFNRXBT-MDNKFWRPSA-N. The full InChI is InChI=1S/C23H33NO6/c1-7-27-17(25)14-13-16-19-20(29-23(5,6)28-19)18(15-11-9-8-10-12-15)24(16)21(26)30-22(2,3)4/h8-12,16,18-20H,7,13-14H2,1-6H3/t16-,18+,19-,20+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 56934619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).