1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate

C20H27NO5 — CID 10937320

IUPAC1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate
SMILESCC(C)OC(=O)C1(C(O)c2ccccc2)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO5/c1-14(2)25-17(23)20(16(22)15-10-7-6-8-11-15)12-9-13-21(20)18(24)26-19(3,4)5/h6-12,14,16,22H,13H2,1-5H3
InChIKeyHMIQHEYHWAOYKU-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.22
Rot. Bonds4

About 1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate

1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate (PubChem CID 10937320) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate
PubChem CID10937320
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate
SMILESCC(C)OC(=O)C1(C(O)c2ccccc2)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO5/c1-14(2)25-17(23)20(16(22)15-10-7-6-8-11-15)12-9-13-21(20)18(24)26-19(3,4)5/h6-12,14,16,22H,13H2,1-5H3
InChIKeyHMIQHEYHWAOYKU-UHFFFAOYSA-N
XLogP3.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate (CID 10937320) is 1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate is CC(C)OC(=O)C1(C(O)c2ccccc2)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate?
The InChIKey is HMIQHEYHWAOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-14(2)25-17(23)20(16(22)15-10-7-6-8-11-15)12-9-13-21(20)18(24)26-19(3,4)5/h6-12,14,16,22H,13H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-propan-2-yl 5-[hydroxy(phenyl)methyl]-2H-pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 10937320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).