cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H21CoNO4 — CID 69019997

IUPACcobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.[Co]
InChIInChI=1S/C17H21NO4.Co/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;/t12-,13+,14-,15+;/m0./s1
InChIKeySNNOSSZWNRWANS-VZXSFKIWSA-N
MW362.29 g/mol
LogP1.87
Rot. Bonds3

About cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 69019997) has the molecular formula C17H21CoNO4 and a molecular weight of 362.29 g/mol. Its IUPAC name is cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namecobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID69019997
Molecular FormulaC17H21CoNO4
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Namecobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.[Co]
InChIInChI=1S/C17H21NO4.Co/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;/t12-,13+,14-,15+;/m0./s1
InChIKeySNNOSSZWNRWANS-VZXSFKIWSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
CID 87317016
CID 87317016
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
CID 67574114
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176
2-amino-2-methylpropan-1-ol;methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 174952043
(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 6541386
methyl (1S,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165363645
methyl (1R,2R,3S,5S)-3-(2-iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14651441

Frequently Asked Questions

What is the IUPAC name of cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 69019997) is cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.[Co].
What is the InChIKey of cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is SNNOSSZWNRWANS-VZXSFKIWSA-N. The full InChI is InChI=1S/C17H21NO4.Co/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;/t12-,13+,14-,15+;/m0./s1.
What are the key properties of cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 362.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 69019997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).