tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate

C17H22N2O3 — CID 140595954

IUPACtert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
SMILESCC(O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)C=C2)cn1
InChIInChI=1S/C17H22N2O3/c1-12(20)15-6-5-14(11-18-15)13-7-9-19(10-8-13)16(21)22-17(2,3)4/h5-9,11-12,20H,10H2,1-4H3
InChIKeyCBCMJVNOIKGRFI-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate

tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate (PubChem CID 140595954) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
PubChem CID140595954
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
SMILESCC(O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)C=C2)cn1
InChIInChI=1S/C17H22N2O3/c1-12(20)15-6-5-14(11-18-15)13-7-9-19(10-8-13)16(21)22-17(2,3)4/h5-9,11-12,20H,10H2,1-4H3
InChIKeyCBCMJVNOIKGRFI-UHFFFAOYSA-N
XLogP3.28
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate
CID 11067667
tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
CID 86671556
tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate
CID 67391440
ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
tert-butyl 4-[6-[hydroxy(methyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123296836
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 4-[6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362475
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate (CID 140595954) is tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate is CC(O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)C=C2)cn1.
What is the InChIKey of tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate?
The InChIKey is CBCMJVNOIKGRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(20)15-6-5-14(11-18-15)13-7-9-19(10-8-13)16(21)22-17(2,3)4/h5-9,11-12,20H,10H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 140595954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).