[(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate

C12H21NO2 — CID 12732254

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

About [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate

[(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate (PubChem CID 12732254) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate
PubChem CID12732254
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name[(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate
SMILESCCN(CC)[C@@H]1C=CCC[C@H]1OC(C)=O
InChIInChI=1S/C12H21NO2/c1-4-13(5-2)11-8-6-7-9-12(11)15-10(3)14/h6,8,11-12H,4-5,7,9H2,1-3H3/t11-,12-/m1/s1
InChIKeyCRPSNAGPMXOIKP-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

Microgrewiapine A 3-Acetate
CID 71578973
2-Cyclohexene-1,4-diaminium, 5,6-bis(acetyloxy)-N,N,N,N',N',N'-hexamethyl-, diiodide, (1-alpha,2-beta,3-alpha,6-beta)-
CID 3071590
1,4-Cyclohexanediaminium, 2,3-bis(acetyloxy)-N,N,N,N',N',N'-hexamethyl-, diiodide, (1-alpha,2-beta,3-alpha,6-alpha)-
CID 3071592
tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134859693
[(1R,6S)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
CID 3071591
Acetic acid, 4-morpholin-4-yl-cyclohex-3-enyl ester
CID 540005
Acetic acid, 9-methyl-9-aza-bicyclo[3.3.1]non-6-en-2-yl ester
CID 564938
[(1S,4R)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 639483
[(1R,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 22298161
(6-Morpholin-4-ylcyclohexen-1-yl) acetate
CID 121008291
[(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
CID 59076455
N-ethyl-N-methyl-6-propan-2-yloxycyclohex-2-en-1-amine
CID 89019468

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate (CID 12732254) is [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate is CCN(CC)[C@@H]1C=CCC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate?
The InChIKey is CRPSNAGPMXOIKP-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-13(5-2)11-8-6-7-9-12(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 [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate?
[(1R,2R)-2-(diethylamino)cyclohex-3-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 [(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 12732254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).