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

C17H29NO3 — CID 59560659

IUPAC(3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one
SMILESCCC[C@H]1C(=O)N[C@](CO)([C@H](C)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C17H29NO3/c1-4-8-14-15(20)18-17(11-19,16(14,3)21)12(2)13-9-6-5-7-10-13/h6,9,12-14,19,21H,4-5,7-8,10-11H2,1-3H3,(H,18,20)/t12-,13-,14+,16+,17-/m1/s1
InChIKeyYFIYLAYUSFETGJ-BIYBGRMPSA-N
MW295.42 g/mol
LogP2.01
Rot. Bonds5

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

(3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one (PubChem CID 59560659) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one
PubChem CID59560659
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one
SMILESCCC[C@H]1C(=O)N[C@](CO)([C@H](C)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C17H29NO3/c1-4-8-14-15(20)18-17(11-19,16(14,3)21)12(2)13-9-6-5-7-10-13/h6,9,12-14,19,21H,4-5,7-8,10-11H2,1-3H3,(H,18,20)/t12-,13-,14+,16+,17-/m1/s1
InChIKeyYFIYLAYUSFETGJ-BIYBGRMPSA-N
XLogP2.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.01
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,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one (CID 59560659) is (3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one is CCC[C@H]1C(=O)N[C@](CO)([C@H](C)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of (3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one?
The InChIKey is YFIYLAYUSFETGJ-BIYBGRMPSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-8-14-15(20)18-17(11-19,16(14,3)21)12(2)13-9-6-5-7-10-13/h6,9,12-14,19,21H,4-5,7-8,10-11H2,1-3H3,(H,18,20)/t12-,13-,14+,16+,17-/m1/s1.
What are the key properties of (3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one?
(3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one has a molecular weight of 295.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one is sourced from PubChem (CID 59560659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).