methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate

C14H17BrN2O3 — CID 167804020

IUPACmethyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NC[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H17BrN2O3/c1-19-14(18)11-5-9(15)7-17-13(11)16-6-8-4-10-2-3-12(8)20-10/h5,7-8,10,12H,2-4,6H2,1H3,(H,16,17)/t8-,10-,12+/m0/s1
InChIKeyWFDNCXAHQQGWCR-PTOFAABTSA-N
MW341.21 g/mol
LogP2.61
Rot. Bonds4

About methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate

methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate (PubChem CID 167804020) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate
PubChem CID167804020
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NC[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H17BrN2O3/c1-19-14(18)11-5-9(15)7-17-13(11)16-6-8-4-10-2-3-12(8)20-10/h5,7-8,10,12H,2-4,6H2,1H3,(H,16,17)/t8-,10-,12+/m0/s1
InChIKeyWFDNCXAHQQGWCR-PTOFAABTSA-N
XLogP2.61
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate with MolForge

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Related Compounds

5-fluoro-2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 114267369
methyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
CID 130830671
5-bromo-2-hydrazinyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridine-3-carboxamide
CID 80732025
N-(5-bromo-3-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 75430218
5-bromo-2-[(2-ethyloxolan-3-yl)methylamino]pyridine-3-carboxylic acid
CID 114106055
methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate
CID 144576044
methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate
CID 139324896
methyl 5-bromo-2-[[4-(cyclohexylmethyl)cyclohexyl]amino]pyridine-3-carboxylate
CID 148571308
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597
6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine
CID 114267447
dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
methyl 2-anilino-5-bromopyridine-3-carboxylate
CID 14222077

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate (CID 167804020) is methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1NC[C@@H]1C[C@@H]2CC[C@H]1O2.
What is the InChIKey of methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate?
The InChIKey is WFDNCXAHQQGWCR-PTOFAABTSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-19-14(18)11-5-9(15)7-17-13(11)16-6-8-4-10-2-3-12(8)20-10/h5,7-8,10,12H,2-4,6H2,1H3,(H,16,17)/t8-,10-,12+/m0/s1.
What are the key properties of methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate?
methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 167804020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).