tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate

C12H21NO4 — CID 155970431

IUPACtert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate
SMILESCOCC1(CO)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-7-5-6-12(13,8-14)9-16-4/h5-6,14H,7-9H2,1-4H3
InChIKeyHXSFHYOULUQHLK-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds3

About tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate

tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate (PubChem CID 155970431) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate
PubChem CID155970431
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate
SMILESCOCC1(CO)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-7-5-6-12(13,8-14)9-16-4/h5-6,14H,7-9H2,1-4H3
InChIKeyHXSFHYOULUQHLK-UHFFFAOYSA-N
XLogP1.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
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 tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate (CID 155970431) is tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate is COCC1(CO)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate?
The InChIKey is HXSFHYOULUQHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-7-5-6-12(13,8-14)9-16-4/h5-6,14H,7-9H2,1-4H3.
What are the key properties of tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate?
tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 155970431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).