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

C14H23NO3 — CID 70989426

IUPAC(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one
SMILESCC[C@H]1C(=O)N[C@H]([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C14H23NO3/c1-3-10-13(17)15-12(14(10,2)18)11(16)9-7-5-4-6-8-9/h5,7,9-12,16,18H,3-4,6,8H2,1-2H3,(H,15,17)/t9-,10+,11+,12-,14+/m1/s1
InChIKeyJLLVLHBZOSXPBF-LARJDALCSA-N
MW253.34 g/mol
LogP0.98
Rot. Bonds3

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

(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one (PubChem CID 70989426) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one
PubChem CID70989426
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one
SMILESCC[C@H]1C(=O)N[C@H]([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C14H23NO3/c1-3-10-13(17)15-12(14(10,2)18)11(16)9-7-5-4-6-8-9/h5,7,9-12,16,18H,3-4,6,8H2,1-2H3,(H,15,17)/t9-,10+,11+,12-,14+/m1/s1
InChIKeyJLLVLHBZOSXPBF-LARJDALCSA-N
XLogP0.98
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.98
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]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one (CID 70989426) is (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one is CC[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]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one?
The InChIKey is JLLVLHBZOSXPBF-LARJDALCSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-10-13(17)15-12(14(10,2)18)11(16)9-7-5-4-6-8-9/h5,7,9-12,16,18H,3-4,6,8H2,1-2H3,(H,15,17)/t9-,10+,11+,12-,14+/m1/s1.
What are the key properties of (3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one?
(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one has a molecular weight of 253.34 g/mol, XLogP of 0.98, 3 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]-3-ethyl-4-hydroxy-4-methylpyrrolidin-2-one is sourced from PubChem (CID 70989426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).