[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate

C16H29NO2 — CID 929702

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate
SMILESCCN(CC)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C16H29NO2/c1-6-17(7-2)11-14(18)19-13-10-12-8-9-16(13,5)15(12,3)4/h12-13H,6-11H2,1-5H3/t12-,13+,16+/m0/s1
InChIKeyLHDCIPAKGLJYSI-WOSRLPQWSA-N
MW267.41 g/mol
LogP3.09
Rot. Bonds5

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate (PubChem CID 929702) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate
PubChem CID929702
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate
SMILESCCN(CC)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C16H29NO2/c1-6-17(7-2)11-14(18)19-13-10-12-8-9-16(13,5)15(12,3)4/h12-13H,6-11H2,1-5H3/t12-,13+,16+/m0/s1
InChIKeyLHDCIPAKGLJYSI-WOSRLPQWSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate with MolForge

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Related Compounds

(2-Cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
CID 12005622
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate
CID 916253
Hexyloxycarbonylmethyl-dimethyl-[2-(1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yloxy)-ethyl]-ammonium
CID 11958717
2-(heptyloxy)-N,N-dimethyl-2-oxo-N-(2-(((1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)ethyl)ethanaminium bromide
CID 12005609
Dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
CID 16188796
(2-Butan-2-yloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
CID 16189735
4-Methyl-4-((1S,2S,4S)-1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yloxycarbonylmethyl)-morpholin-4-ium
CID 18502834
2-[2-(2-Bornyloxy)ethoxy]triethylamine
CID 338089
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-morpholin-4-ylacetate
CID 1551170
2-butoxy-N,N-dimethyl-2-oxo-N-(2-(((1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)ethyl)ethanaminium bromide
CID 12005623
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-piperidin-1-ylacetate
CID 13755927
(2-Ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
CID 16192758

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate (CID 929702) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate is CCN(CC)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate?
The InChIKey is LHDCIPAKGLJYSI-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H29NO2/c1-6-17(7-2)11-14(18)19-13-10-12-8-9-16(13,5)15(12,3)4/h12-13H,6-11H2,1-5H3/t12-,13+,16+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate has a molecular weight of 267.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(diethylamino)acetate is sourced from PubChem (CID 929702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).