tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate

C16H21NO3 — CID 175304795

IUPACtert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(O)(Cc2ccccc2)C1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-10-9-16(19,12-17)11-13-7-5-4-6-8-13/h4-10,19H,11-12H2,1-3H3
InChIKeyGTJNKSLEEMUJOI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate

tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate (PubChem CID 175304795) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate
PubChem CID175304795
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(O)(Cc2ccccc2)C1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-10-9-16(19,12-17)11-13-7-5-4-6-8-13/h4-10,19H,11-12H2,1-3H3
InChIKeyGTJNKSLEEMUJOI-UHFFFAOYSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate (CID 175304795) is tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(O)(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate?
The InChIKey is GTJNKSLEEMUJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-10-9-16(19,12-17)11-13-7-5-4-6-8-13/h4-10,19H,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate?
tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 175304795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).