methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate

C12H21NO2 — CID 10954841

IUPACmethyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate
SMILESCCN(CC)[C@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H21NO2/c1-4-13(5-2)11-8-6-7-10(9-11)12(14)15-3/h6,8,10-11H,4-5,7,9H2,1-3H3/t10-,11+/m1/s1
InChIKeyYQEZOGHCHBPWPF-MNOVXSKESA-N
MW211.30 g/mol
LogP1.84
Rot. Bonds4

About methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate

methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 10954841) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate
PubChem CID10954841
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate
SMILESCCN(CC)[C@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H21NO2/c1-4-13(5-2)11-8-6-7-10(9-11)12(14)15-3/h6,8,10-11H,4-5,7,9H2,1-3H3/t10-,11+/m1/s1
InChIKeyYQEZOGHCHBPWPF-MNOVXSKESA-N
XLogP1.84
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 ≤ 51.84
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

methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate
CID 11961833
methyl (1R,5S)-5-(diethylamino)cyclohex-3-ene-1-carboxylate
CID 134900442
Methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980809
methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980810
ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134991254
Ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134992023
Ethyl 1-(cyclohex-3-en-1-ylmethyl)piperidine-4-carboxylate
CID 2845982
Ethyl 2-(diethylamino)cyclohex-3-ene-1-carboxylate
CID 13735240
Methyl 5-azidocyclohex-3-ene-1-carboxylate
CID 14415557
methyl (1S,5R)-5-azidocyclohex-3-ene-1-carboxylate
CID 14415559
Methyl 3-[3-[methyl(pentyl)amino]spiro[5.5]undeca-1,4,7,10-tetraen-3-yl]propanoate
CID 57750828
Ethyl-(6-methoxycarbonylcyclohex-2-en-1-yl)carbamic acid
CID 67826156

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate (CID 10954841) is methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate is CCN(CC)[C@H]1C=CC[C@@H](C(=O)OC)C1.
What is the InChIKey of methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is YQEZOGHCHBPWPF-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-13(5-2)11-8-6-7-10(9-11)12(14)15-3/h6,8,10-11H,4-5,7,9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate?
methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10954841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).