methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate

C13H21NO2 — CID 134980713

IUPACmethyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC[C@@H](C)[C@H]1N1CCCC1
InChIInChI=1S/C13H21NO2/c1-10-6-5-7-11(13(15)16-2)12(10)14-8-3-4-9-14/h5,7,10-12H,3-4,6,8-9H2,1-2H3/t10-,11?,12-/m1/s1
InChIKeyJATONDZUSKUMQE-IGBJHFKCSA-N
MW223.32 g/mol
LogP1.84
Rot. Bonds2

About methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate

methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate (PubChem CID 134980713) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
PubChem CID134980713
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC[C@@H](C)[C@H]1N1CCCC1
InChIInChI=1S/C13H21NO2/c1-10-6-5-7-11(13(15)16-2)12(10)14-8-3-4-9-14/h5,7,10-12H,3-4,6,8-9H2,1-2H3/t10-,11?,12-/m1/s1
InChIKeyJATONDZUSKUMQE-IGBJHFKCSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
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 6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134979743
Methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134980803
Methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate
CID 134980804
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
methyl (5S,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134992140
(2-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid methyl ester
CID 579056
Methyl 2-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 13538149
Ethyl 2-(diethylamino)cyclohex-3-ene-1-carboxylate
CID 13735240
4-(Dimethylamino)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 152481136

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate (CID 134980713) is methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate is COC(=O)C1C=CC[C@@H](C)[C@H]1N1CCCC1.
What is the InChIKey of methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
The InChIKey is JATONDZUSKUMQE-IGBJHFKCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-6-5-7-11(13(15)16-2)12(10)14-8-3-4-9-14/h5,7,10-12H,3-4,6,8-9H2,1-2H3/t10-,11?,12-/m1/s1.
What are the key properties of methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134980713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).