(1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

C16H31NO2 — CID 3073844

IUPAC(1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
SMILESCCN(CC)CCO[C@@H]1C[C@@H]2[C@H](C[C@@]1(C)O)C2(C)C
InChIInChI=1S/C16H31NO2/c1-6-17(7-2)8-9-19-14-10-12-13(15(12,3)4)11-16(14,5)18/h12-14,18H,6-11H2,1-5H3/t12-,13+,14-,16-/m1/s1
InChIKeyQGKLZXDMEVEGIM-HLPPOEQASA-N
MW269.43 g/mol
LogP2.53
Rot. Bonds6

About (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

(1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol (PubChem CID 3073844) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
PubChem CID3073844
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
SMILESCCN(CC)CCO[C@@H]1C[C@@H]2[C@H](C[C@@]1(C)O)C2(C)C
InChIInChI=1S/C16H31NO2/c1-6-17(7-2)8-9-19-14-10-12-13(15(12,3)4)11-16(14,5)18/h12-14,18H,6-11H2,1-5H3/t12-,13+,14-,16-/m1/s1
InChIKeyQGKLZXDMEVEGIM-HLPPOEQASA-N
XLogP2.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol (CID 3073844) is (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol is CCN(CC)CCO[C@@H]1C[C@@H]2[C@H](C[C@@]1(C)O)C2(C)C.
What is the InChIKey of (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
The InChIKey is QGKLZXDMEVEGIM-HLPPOEQASA-N. The full InChI is InChI=1S/C16H31NO2/c1-6-17(7-2)8-9-19-14-10-12-13(15(12,3)4)11-16(14,5)18/h12-14,18H,6-11H2,1-5H3/t12-,13+,14-,16-/m1/s1.
What are the key properties of (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol?
(1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol has a molecular weight of 269.43 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6R)-4-[2-(diethylamino)ethoxy]-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 3073844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).