[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate

C14H27NO2 — CID 100985532

IUPAC[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate
SMILESCCCC(=O)O[C@@H]1CCCCC[C@@H]1CN(C)C
InChIInChI=1S/C14H27NO2/c1-4-8-14(16)17-13-10-7-5-6-9-12(13)11-15(2)3/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyAWBFNKVMKVFVBG-CHWSQXEVSA-N
MW241.37 g/mol
LogP2.84
Rot. Bonds5

About [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate

[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate (PubChem CID 100985532) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate
PubChem CID100985532
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate
SMILESCCCC(=O)O[C@@H]1CCCCC[C@@H]1CN(C)C
InChIInChI=1S/C14H27NO2/c1-4-8-14(16)17-13-10-7-5-6-9-12(13)11-15(2)3/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyAWBFNKVMKVFVBG-CHWSQXEVSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
(2-ethylcyclohexyl) 3-sulfanylpropanoate
CID 107018376
copper;cyclohexyl butanoate
CID 67654151
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
(2-propylcyclohexyl) propanoate
CID 101311520
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508
strontium;cyclohexyl butanoate;hydride
CID 173148532
1-[(1R,2R)-2-[(dimethylamino)methyl]cyclohexyl]-N,N-dimethylmethanamine
CID 22812116
(2-ethylcyclohexyl) 4-methoxybutanoate
CID 78885705
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate
CID 7740346
[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
CID 90219367

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate?
The IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate (CID 100985532) is [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate.
What is the SMILES notation for [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate?
The canonical SMILES for [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate is CCCC(=O)O[C@@H]1CCCCC[C@@H]1CN(C)C.
What is the InChIKey of [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate?
The InChIKey is AWBFNKVMKVFVBG-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-8-14(16)17-13-10-7-5-6-9-12(13)11-15(2)3/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate?
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate has a molecular weight of 241.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate is sourced from PubChem (CID 100985532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).