tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C18H25NO4 — CID 90103303

IUPACtert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(OC)cc(C2=CN(C(=O)OC(C)(C)C)CCC2)c1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(20)19-8-6-7-13(12-19)14-9-15(21-4)11-16(10-14)22-5/h9-12H,6-8H2,1-5H3
InChIKeyZEDCHFDRQKIFRK-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90103303) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID90103303
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(OC)cc(C2=CN(C(=O)OC(C)(C)C)CCC2)c1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(20)19-8-6-7-13(12-19)14-9-15(21-4)11-16(10-14)22-5/h9-12H,6-8H2,1-5H3
InChIKeyZEDCHFDRQKIFRK-UHFFFAOYSA-N
XLogP4.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177118815
tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 154779324
tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775
tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
CID 168909301
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate
CID 11110978
tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 178084001
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate
CID 156818157
tert-butyl 6-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 25171336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 90103303) is tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is COc1cc(OC)cc(C2=CN(C(=O)OC(C)(C)C)CCC2)c1.
What is the InChIKey of tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZEDCHFDRQKIFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(20)19-8-6-7-13(12-19)14-9-15(21-4)11-16(10-14)22-5/h9-12H,6-8H2,1-5H3.
What are the key properties of tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90103303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).