methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate

C15H20N2O2 — CID 91079858

IUPACmethyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1cccnc1)N2C
InChIInChI=1S/C15H20N2O2/c1-17-11-5-6-13(17)14(15(18)19-2)12(8-11)10-4-3-7-16-9-10/h3-4,7,9,11-14H,5-6,8H2,1-2H3/t11-,12-,13?,14+/m1/s1
InChIKeyFIDZKEHMHFPZPV-VMXNZORSSA-N
MW260.34 g/mol
LogP1.82
Rot. Bonds2

About methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 91079858) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID91079858
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1cccnc1)N2C
InChIInChI=1S/C15H20N2O2/c1-17-11-5-6-13(17)14(15(18)19-2)12(8-11)10-4-3-7-16-9-10/h3-4,7,9,11-14H,5-6,8H2,1-2H3/t11-,12-,13?,14+/m1/s1
InChIKeyFIDZKEHMHFPZPV-VMXNZORSSA-N
XLogP1.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

2,3-dihydroxybutanedioic acid;methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21124918
methyl (2S,5R)-8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919798
methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 18756318
methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10249467
methyl (1R,2R,3S,5S)-3-(3-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11724666
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10657207
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 91079858) is methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1cccnc1)N2C.
What is the InChIKey of methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FIDZKEHMHFPZPV-VMXNZORSSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17-11-5-6-13(17)14(15(18)19-2)12(8-11)10-4-3-7-16-9-10/h3-4,7,9,11-14H,5-6,8H2,1-2H3/t11-,12-,13?,14+/m1/s1.
What are the key properties of methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 91079858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).