4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate

C17H21NO4 — CID 10566356

IUPAC4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=C(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-10-9-14(11-18)15(19)21-12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
InChIKeyLPRCODNRHNDMDM-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.25
Rot. Bonds3

About 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate (PubChem CID 10566356) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
PubChem CID10566356
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=C(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-10-9-14(11-18)15(19)21-12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
InChIKeyLPRCODNRHNDMDM-UHFFFAOYSA-N
XLogP3.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
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benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
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1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
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tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
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2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate (CID 10566356) is 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate is CC(C)(C)OC(=O)N1C=C(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate?
The InChIKey is LPRCODNRHNDMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-10-9-14(11-18)15(19)21-12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate is sourced from PubChem (CID 10566356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).