(2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one

C15H25NO4 — CID 145482378

IUPAC(2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one
SMILESCC[C@]1([C@@H](O)[C@@H]2C=CCCC2)CO[C@@H](CCO)C(=O)N1
InChIInChI=1S/C15H25NO4/c1-2-15(13(18)11-6-4-3-5-7-11)10-20-12(8-9-17)14(19)16-15/h4,6,11-13,17-18H,2-3,5,7-10H2,1H3,(H,16,19)/t11-,12+,13+,15-/m1/s1
InChIKeyCKYHCZSTZSXHLQ-UKTARXLSSA-N
MW283.37 g/mol
LogP0.75
Rot. Bonds5

About (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one

(2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one (PubChem CID 145482378) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one.

Molecular Properties

Compound Name(2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one
PubChem CID145482378
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one
SMILESCC[C@]1([C@@H](O)[C@@H]2C=CCCC2)CO[C@@H](CCO)C(=O)N1
InChIInChI=1S/C15H25NO4/c1-2-15(13(18)11-6-4-3-5-7-11)10-20-12(8-9-17)14(19)16-15/h4,6,11-13,17-18H,2-3,5,7-10H2,1H3,(H,16,19)/t11-,12+,13+,15-/m1/s1
InChIKeyCKYHCZSTZSXHLQ-UKTARXLSSA-N
XLogP0.75
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-5-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-4-hydroxy-4-methyl-3-propylpyrrolidin-2-one
CID 58995132
(1S,4S,5R)-1-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58112203
(3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one
CID 163557698
1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062442
(1R,4R,5S)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 86608452
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062838
(1R,4R,5S)-1-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-iodoethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 54764935
(1R,4R,5S)-4-(2-bromoethyl)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158386397
(1R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11739831
(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
CID 89129872
(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 11962082

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one?
The IUPAC name of (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one (CID 145482378) is (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one.
What is the SMILES notation for (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one?
The canonical SMILES for (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one is CC[C@]1([C@@H](O)[C@@H]2C=CCCC2)CO[C@@H](CCO)C(=O)N1.
What is the InChIKey of (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one?
The InChIKey is CKYHCZSTZSXHLQ-UKTARXLSSA-N. The full InChI is InChI=1S/C15H25NO4/c1-2-15(13(18)11-6-4-3-5-7-11)10-20-12(8-9-17)14(19)16-15/h4,6,11-13,17-18H,2-3,5,7-10H2,1H3,(H,16,19)/t11-,12+,13+,15-/m1/s1.
What are the key properties of (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one?
(2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one has a molecular weight of 283.37 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one is sourced from PubChem (CID 145482378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).