tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H29N3O3 — CID 90444161

IUPACtert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=C(c2ccnn2C(C)C)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O3/c1-13(2)21-16(7-9-19-21)15-11-20(10-8-14(15)12-23-6)17(22)24-18(3,4)5/h7,9,13H,8,10-12H2,1-6H3
InChIKeyNXTFERZWKCFUBZ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90444161) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90444161
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=C(c2ccnn2C(C)C)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O3/c1-13(2)21-16(7-9-19-21)15-11-20(10-8-14(15)12-23-6)17(22)24-18(3,4)5/h7,9,13H,8,10-12H2,1-6H3
InChIKeyNXTFERZWKCFUBZ-UHFFFAOYSA-N
XLogP3.50
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90444161) is tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCC1=C(c2ccnn2C(C)C)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NXTFERZWKCFUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13(2)21-16(7-9-19-21)15-11-20(10-8-14(15)12-23-6)17(22)24-18(3,4)5/h7,9,13H,8,10-12H2,1-6H3.
What are the key properties of tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methoxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90444161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).