tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate

C11H19NO3 — CID 132527370

IUPACtert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC1=C(CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8-9(7-13)5-6-12(8)10(14)15-11(2,3)4/h13H,5-7H2,1-4H3
InChIKeyRRSIQHQZMUPANV-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.89
Rot. Bonds1

About tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 132527370) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID132527370
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC1=C(CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8-9(7-13)5-6-12(8)10(14)15-11(2,3)4/h13H,5-7H2,1-4H3
InChIKeyRRSIQHQZMUPANV-UHFFFAOYSA-N
XLogP1.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
CID 168877214
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CID 167718053
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tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate
CID 123425899
tert-butyl (2Z)-2-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate
CID 142783710
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 53397403
tert-butyl 3-(2-cyclopropyl-2-oxoethyl)-2,4-dioxopiperidine-1-carboxylate
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tert-butyl 2-acetyl-5,6-dihydrofuro[3,2-b]pyrrole-4-carboxylate
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tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
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tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate (CID 132527370) is tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate is CC1=C(CO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is RRSIQHQZMUPANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8-9(7-13)5-6-12(8)10(14)15-11(2,3)4/h13H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 132527370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).