tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate

C22H41NO4 — CID 178169046

IUPACtert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
SMILESCCCC(CC(C)C)CC1CN(C(=O)OC(C)(C)C)C2COC(C)(C)OC12
InChIInChI=1S/C22H41NO4/c1-9-10-16(11-15(2)3)12-17-13-23(20(24)27-21(4,5)6)18-14-25-22(7,8)26-19(17)18/h15-19H,9-14H2,1-8H3
InChIKeyUZSOUSYWLCYLJQ-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate

tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate (PubChem CID 178169046) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
PubChem CID178169046
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Nametert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
SMILESCCCC(CC(C)C)CC1CN(C(=O)OC(C)(C)C)C2COC(C)(C)OC12
InChIInChI=1S/C22H41NO4/c1-9-10-16(11-15(2)3)12-17-13-23(20(24)27-21(4,5)6)18-14-25-22(7,8)26-19(17)18/h15-19H,9-14H2,1-8H3
InChIKeyUZSOUSYWLCYLJQ-UHFFFAOYSA-N
XLogP5.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
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(4aR,8R,8aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-8-carboxylic acid
CID 10591426
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
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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
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tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate (CID 178169046) is tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate is CCCC(CC(C)C)CC1CN(C(=O)OC(C)(C)C)C2COC(C)(C)OC12.
What is the InChIKey of tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The InChIKey is UZSOUSYWLCYLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-9-10-16(11-15(2)3)12-17-13-23(20(24)27-21(4,5)6)18-14-25-22(7,8)26-19(17)18/h15-19H,9-14H2,1-8H3.
What are the key properties of tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate has a molecular weight of 383.57 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate is sourced from PubChem (CID 178169046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).