tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C28H41NO8 — CID 90157517

IUPACtert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=C(C(=O)OCOC(C)(C)C)C1C2OC(C)(C)OC2C(COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41NO8/c1-18(24(30)33-17-34-26(2,3)4)21-23-22(35-28(8,9)36-23)20(29(21)25(31)37-27(5,6)7)16-32-15-19-13-11-10-12-14-19/h10-14,20-23H,1,15-17H2,2-9H3
InChIKeyJQUJMMXTUWIKQR-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.58
Rot. Bonds8

About tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 90157517) has the molecular formula C28H41NO8 and a molecular weight of 519.64 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID90157517
Molecular FormulaC28H41NO8
Molecular Weight519.64 g/mol
Exact Mass519.28
IUPAC Nametert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=C(C(=O)OCOC(C)(C)C)C1C2OC(C)(C)OC2C(COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41NO8/c1-18(24(30)33-17-34-26(2,3)4)21-23-22(35-28(8,9)36-23)20(29(21)25(31)37-27(5,6)7)16-32-15-19-13-11-10-12-14-19/h10-14,20-23H,1,15-17H2,2-9H3
InChIKeyJQUJMMXTUWIKQR-UHFFFAOYSA-N
XLogP4.58
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-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)-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-(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-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139825775
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
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
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11145972
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
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 90157517) is tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is C=C(C(=O)OCOC(C)(C)C)C1C2OC(C)(C)OC2C(COCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is JQUJMMXTUWIKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO8/c1-18(24(30)33-17-34-26(2,3)4)21-23-22(35-28(8,9)36-23)20(29(21)25(31)37-27(5,6)7)16-32-15-19-13-11-10-12-14-19/h10-14,20-23H,1,15-17H2,2-9H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 519.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90157517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).