tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H21BrN2O3 — CID 90326965

IUPACtert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ncc1Br
InChIInChI=1S/C16H21BrN2O3/c1-16(2,3)22-15(20)19-7-5-11(6-8-19)13-9-14(21-4)12(17)10-18-13/h5,9-10H,6-8H2,1-4H3
InChIKeyORPAVMSYESUMRF-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90326965) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90326965
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Nametert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ncc1Br
InChIInChI=1S/C16H21BrN2O3/c1-16(2,3)22-15(20)19-7-5-11(6-8-19)13-9-14(21-4)12(17)10-18-13/h5,9-10H,6-8H2,1-4H3
InChIKeyORPAVMSYESUMRF-UHFFFAOYSA-N
XLogP3.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165370822
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
CID 154640975
tert-butyl 4-(1,3-dimethylpyrazolo[4,3-c]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170639408
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-(5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59854562
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-(7-methoxy-4-oxo-3H-quinazolin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166066210
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-oxazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45141050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90326965) is tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ncc1Br.
What is the InChIKey of tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ORPAVMSYESUMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-16(2,3)22-15(20)19-7-5-11(6-8-19)13-9-14(21-4)12(17)10-18-13/h5,9-10H,6-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 369.26 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90326965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).