methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C10H17NO2 — CID 130969152

IUPACmethyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C)CC[C@]1(C)N2
InChIInChI=1S/C10H17NO2/c1-9-4-5-10(2,11-9)7(6-9)8(12)13-3/h7,11H,4-6H2,1-3H3/t7-,9+,10-/m0/s1
InChIKeyVHMHJXWZBVHGFO-SFGNSQDASA-N
MW183.25 g/mol
LogP1.08
Rot. Bonds1

About methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 130969152) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID130969152
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C)CC[C@]1(C)N2
InChIInChI=1S/C10H17NO2/c1-9-4-5-10(2,11-9)7(6-9)8(12)13-3/h7,11H,4-6H2,1-3H3/t7-,9+,10-/m0/s1
InChIKeyVHMHJXWZBVHGFO-SFGNSQDASA-N
XLogP1.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1R,4S)-1,2,4-trimethyl-7-azabicyclo[2.2.1]heptane
CID 166909521
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
cis-methyl (1S,2S)-2-fluoro-2-(1-methylcyclopropyl)cyclopropane-1-carboxylate
CID 11298222
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650
cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
CID 12696061
cis-methyl (1S,3R)-3-amino-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10986985
methyl 3-methoxy-2,2,3-trimethylcyclopentane-1-carboxylate
CID 58476988
cis-methyl (1R,2S)-2-(1-fluoroethenyl)-2-methylcyclopropane-1-carboxylate
CID 11435080
methyl (1R)-hexaspiro[2.0.34.0.38.0.312.0.316.0.320.03]tricosane-1-carboxylate
CID 139120592
methyl 2-methyl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 12951415

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 130969152) is methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1C[C@@]2(C)CC[C@]1(C)N2.
What is the InChIKey of methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VHMHJXWZBVHGFO-SFGNSQDASA-N. The full InChI is InChI=1S/C10H17NO2/c1-9-4-5-10(2,11-9)7(6-9)8(12)13-3/h7,11H,4-6H2,1-3H3/t7-,9+,10-/m0/s1.
What are the key properties of methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 130969152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).