tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C16H19Cl2NO2 — CID 19020692

IUPACtert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H19Cl2NO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)12-4-5-13(17)14(18)10-12/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyBLXBXRIKLGQGEM-UHFFFAOYSA-N
MW328.24 g/mol
LogP5.23
Rot. Bonds1

About tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 19020692) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID19020692
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Nametert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H19Cl2NO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)12-4-5-13(17)14(18)10-12/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyBLXBXRIKLGQGEM-UHFFFAOYSA-N
XLogP5.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.24
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 19020692) is tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BLXBXRIKLGQGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)12-4-5-13(17)14(18)10-12/h4-6,8,10-11H,7,9H2,1-3H3.
What are the key properties of tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 328.24 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 19020692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).