(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one

C13H21NO3 — CID 70322155

IUPAC(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one
SMILESC[C@H]1C(=O)N[C@H]([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C13H21NO3/c1-8-12(16)14-11(13(8,2)17)10(15)9-6-4-3-5-7-9/h4,6,8-11,15,17H,3,5,7H2,1-2H3,(H,14,16)/t8-,9+,10-,11+,13-/m0/s1
InChIKeyBRQNHKUVDGZULC-UGCHFJIKSA-N
MW239.31 g/mol
LogP0.59
Rot. Bonds2

About (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one

(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one (PubChem CID 70322155) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one
PubChem CID70322155
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one
SMILESC[C@H]1C(=O)N[C@H]([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C13H21NO3/c1-8-12(16)14-11(13(8,2)17)10(15)9-6-4-3-5-7-9/h4,6,8-11,15,17H,3,5,7H2,1-2H3,(H,14,16)/t8-,9+,10-,11+,13-/m0/s1
InChIKeyBRQNHKUVDGZULC-UGCHFJIKSA-N
XLogP0.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one (CID 70322155) is (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one is C[C@H]1C(=O)N[C@H]([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one?
The InChIKey is BRQNHKUVDGZULC-UGCHFJIKSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-12(16)14-11(13(8,2)17)10(15)9-6-4-3-5-7-9/h4,6,8-11,15,17H,3,5,7H2,1-2H3,(H,14,16)/t8-,9+,10-,11+,13-/m0/s1.
What are the key properties of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one?
(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one has a molecular weight of 239.31 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 70322155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).