tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

C15H20N2O3 — CID 166114163

IUPACtert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(CO)ccn2)C1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-7-5-12(9-17)13-8-11(10-18)4-6-16-13/h4-6,8,18H,7,9-10H2,1-3H3
InChIKeyKQHQEZCQUVHDEW-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 166114163) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID166114163
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(CO)ccn2)C1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-7-5-12(9-17)13-8-11(10-18)4-6-16-13/h4-6,8,18H,7,9-10H2,1-3H3
InChIKeyKQHQEZCQUVHDEW-UHFFFAOYSA-N
XLogP2.21
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
tert-butyl 3-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
CID 172585205
methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]pyrazine-2-carboxylate
CID 175987708
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 134348949
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 168965559
tert-butyl 5-(5-amino-4-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175925140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (CID 166114163) is tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(CO)ccn2)C1.
What is the InChIKey of tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is KQHQEZCQUVHDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-7-5-12(9-17)13-8-11(10-18)4-6-16-13/h4-6,8,18H,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 166114163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).