methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate

C13H21NO3 — CID 71019149

IUPACmethyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC=C1N1CCOCC1
InChIInChI=1S/C13H21NO3/c1-13(12(15)16-2)6-4-3-5-11(13)14-7-9-17-10-8-14/h5H,3-4,6-10H2,1-2H3/t13-/m0/s1
InChIKeyLBZAHASVISJPEL-ZDUSSCGKSA-N
MW239.31 g/mol
LogP1.57
Rot. Bonds2

About methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate

methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate (PubChem CID 71019149) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate
PubChem CID71019149
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC=C1N1CCOCC1
InChIInChI=1S/C13H21NO3/c1-13(12(15)16-2)6-4-3-5-11(13)14-7-9-17-10-8-14/h5H,3-4,6-10H2,1-2H3/t13-/m0/s1
InChIKeyLBZAHASVISJPEL-ZDUSSCGKSA-N
XLogP1.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate (CID 71019149) is methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(C)CCCC=C1N1CCOCC1.
What is the InChIKey of methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate?
The InChIKey is LBZAHASVISJPEL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(12(15)16-2)6-4-3-5-11(13)14-7-9-17-10-8-14/h5H,3-4,6-10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate?
methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-methyl-2-morpholin-4-ylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 71019149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).