1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate

C17H29NO4 — CID 10781354

IUPAC1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate
SMILESCC(C)CC1(C(=O)OC(C)C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-12(2)11-17(14(19)21-13(3)4)9-8-10-18(17)15(20)22-16(5,6)7/h8-9,12-13H,10-11H2,1-7H3
InChIKeyVGMXYPAYJWJHPQ-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.53
Rot. Bonds4

About 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate

1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate (PubChem CID 10781354) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate
PubChem CID10781354
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate
SMILESCC(C)CC1(C(=O)OC(C)C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-12(2)11-17(14(19)21-13(3)4)9-8-10-18(17)15(20)22-16(5,6)7/h8-9,12-13H,10-11H2,1-7H3
InChIKeyVGMXYPAYJWJHPQ-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate (CID 10781354) is 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate is CC(C)CC1(C(=O)OC(C)C)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate?
The InChIKey is VGMXYPAYJWJHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-12(2)11-17(14(19)21-13(3)4)9-8-10-18(17)15(20)22-16(5,6)7/h8-9,12-13H,10-11H2,1-7H3.
What are the key properties of 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-propan-2-yl 5-(2-methylpropyl)-2H-pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 10781354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).