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

C14H21N3O2 — CID 68598207

IUPACtert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1ccnc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-8-5-11(6-9-17)12-15-7-10-16(12)4/h5,7,10H,6,8-9H2,1-4H3
InChIKeyIWPDCQKYAKFJGU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.44
Rot. Bonds1

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

tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68598207) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68598207
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nametert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1ccnc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-8-5-11(6-9-17)12-15-7-10-16(12)4/h5,7,10H,6,8-9H2,1-4H3
InChIKeyIWPDCQKYAKFJGU-UHFFFAOYSA-N
XLogP2.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68598207) is tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1ccnc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IWPDCQKYAKFJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-8-5-11(6-9-17)12-15-7-10-16(12)4/h5,7,10H,6,8-9H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68598207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).