[(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate

C12H21NO2 — CID 10680016

IUPAC[(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
SMILESCCN(CC)[C@@H]1C=C[C@@H](OC(C)=O)CC1
InChIInChI=1S/C12H21NO2/c1-4-13(5-2)11-6-8-12(9-7-11)15-10(3)14/h6,8,11-12H,4-5,7,9H2,1-3H3/t11-,12-/m1/s1
InChIKeyVBDLZKSWJJPUPK-VXGBXAGGSA-N
MW211.30 g/mol
LogP1.98
Rot. Bonds4

About [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate

[(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate (PubChem CID 10680016) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
PubChem CID10680016
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name[(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
SMILESCCN(CC)[C@@H]1C=C[C@@H](OC(C)=O)CC1
InChIInChI=1S/C12H21NO2/c1-4-13(5-2)11-6-8-12(9-7-11)15-10(3)14/h6,8,11-12H,4-5,7,9H2,1-3H3/t11-,12-/m1/s1
InChIKeyVBDLZKSWJJPUPK-VXGBXAGGSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-N,N-diethyl-4-methoxycyclohex-2-en-1-amine
CID 13214893
(1S,4R)-N,N-diethyl-4-methoxycyclohex-2-en-1-amine
CID 134900687
[(1S,4R)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 639483
[(1R,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 22298161
[(1R,4S)-4-piperidin-1-ylcyclopent-2-en-1-yl] acetate
CID 59511786
(4-Piperidin-1-ylcyclopent-2-en-1-yl) acetate
CID 68524236
trans-1-Acetoxy-4-azido-2-cyclohexene
CID 86590309
(4-Azidocyclohex-2-en-1-yl) acetate
CID 91442346
[(1R,4R)-4-azidocyclohex-2-en-1-yl] acetate
CID 123765836
[2-(Diethylamino)cyclohex-3-en-1-yl] acetate
CID 10560450
[(1R,4R)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 10656138
(2R)-4-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]methyl]-2,3-dihydropyran-6-one
CID 12000520

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate (CID 10680016) is [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate is CCN(CC)[C@@H]1C=C[C@@H](OC(C)=O)CC1.
What is the InChIKey of [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate?
The InChIKey is VBDLZKSWJJPUPK-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-13(5-2)11-6-8-12(9-7-11)15-10(3)14/h6,8,11-12H,4-5,7,9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate?
[(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate has a molecular weight of 211.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10680016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).