1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

C18H29NO6 — CID 102236362

IUPAC1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(CCCC2OCCO2)=C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO6/c1-12-11-19(17(21)25-18(2,3)4)15(16(20)22-5)13(12)7-6-8-14-23-9-10-24-14/h14-15H,6-11H2,1-5H3/t15-/m0/s1
InChIKeyURRHXFVGIKTWCT-HNNXBMFYSA-N
MW355.43 g/mol
LogP2.64
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 102236362) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID102236362
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(CCCC2OCCO2)=C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO6/c1-12-11-19(17(21)25-18(2,3)4)15(16(20)22-5)13(12)7-6-8-14-23-9-10-24-14/h14-15H,6-11H2,1-5H3/t15-/m0/s1
InChIKeyURRHXFVGIKTWCT-HNNXBMFYSA-N
XLogP2.64
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2R)-4-hydroxy-2,5-dihydropyrrole-1,2-dicarboxylate
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tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 102236362) is 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)[C@@H]1C(CCCC2OCCO2)=C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is URRHXFVGIKTWCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29NO6/c1-12-11-19(17(21)25-18(2,3)4)15(16(20)22-5)13(12)7-6-8-14-23-9-10-24-14/h14-15H,6-11H2,1-5H3/t15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 102236362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).