tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C19H33NO7 — CID 90157869

IUPACtert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)CC1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO7/c1-17(2,3)24-13(22)9-11-14-15(26-19(7,8)25-14)12(10-21)20(11)16(23)27-18(4,5)6/h11-12,14-15,21H,9-10H2,1-8H3/t11?,12-,14+,15-/m1/s1
InChIKeyXIBJNBGRXKKRCC-CRUAXYHOSA-N
MW387.47 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 90157869) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID90157869
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Nametert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)CC1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO7/c1-17(2,3)24-13(22)9-11-14-15(26-19(7,8)25-14)12(10-21)20(11)16(23)27-18(4,5)6/h11-12,14-15,21H,9-10H2,1-8H3/t11?,12-,14+,15-/m1/s1
InChIKeyXIBJNBGRXKKRCC-CRUAXYHOSA-N
XLogP2.22
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 90157869) is tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)CC1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is XIBJNBGRXKKRCC-CRUAXYHOSA-N. The full InChI is InChI=1S/C19H33NO7/c1-17(2,3)24-13(22)9-11-14-15(26-19(7,8)25-14)12(10-21)20(11)16(23)27-18(4,5)6/h11-12,14-15,21H,9-10H2,1-8H3/t11?,12-,14+,15-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 2.22, 3 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-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90157869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).