tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H27N3O3 — CID 162462158

IUPACtert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)n1nccc1C1CN(C(=O)OC(C)(C)C)CC=C1CO
InChIInChI=1S/C17H27N3O3/c1-12(2)20-15(6-8-18-20)14-10-19(9-7-13(14)11-21)16(22)23-17(3,4)5/h6-8,12,14,21H,9-11H2,1-5H3
InChIKeyGQDZYUBUAFCRMI-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162462158) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162462158
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)n1nccc1C1CN(C(=O)OC(C)(C)C)CC=C1CO
InChIInChI=1S/C17H27N3O3/c1-12(2)20-15(6-8-18-20)14-10-19(9-7-13(14)11-21)16(22)23-17(3,4)5/h6-8,12,14,21H,9-11H2,1-5H3
InChIKeyGQDZYUBUAFCRMI-UHFFFAOYSA-N
XLogP2.72
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 78318804
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CID 21097374
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CID 68313066
CID 68313066
CID 68313115
CID 68313115
CID 69448963
CID 69448963
CID 70142829
CID 70142829
CID 90407835
CID 90407835
CID 90409494
CID 90409494
CID 90444161
CID 90444161
CID 90461227
CID 90461227

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162462158) is tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)n1nccc1C1CN(C(=O)OC(C)(C)C)CC=C1CO.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GQDZYUBUAFCRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(2)20-15(6-8-18-20)14-10-19(9-7-13(14)11-21)16(22)23-17(3,4)5/h6-8,12,14,21H,9-11H2,1-5H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-3-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162462158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).