methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate

C9H15NO2 — CID 169231951

IUPACmethyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(N(C)C)(C1)C2
InChIInChI=1S/C9H15NO2/c1-10(2)9-4-8(5-9,6-9)7(11)12-3/h4-6H2,1-3H3
InChIKeyISSUHMUYXLZREZ-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds2

About methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 169231951) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID169231951
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(N(C)C)(C1)C2
InChIInChI=1S/C9H15NO2/c1-10(2)9-4-8(5-9,6-9)7(11)12-3/h4-6H2,1-3H3
InChIKeyISSUHMUYXLZREZ-UHFFFAOYSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate (CID 169231951) is methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(N(C)C)(C1)C2.
What is the InChIKey of methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is ISSUHMUYXLZREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10(2)9-4-8(5-9,6-9)7(11)12-3/h4-6H2,1-3H3.
What are the key properties of methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 169231951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).