(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one

C16H21NO2 — CID 135038967

IUPAC(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one
SMILESC=CC[C@H](c1ccccc1)[C@H](O)C(=O)N1CCCC1
InChIInChI=1S/C16H21NO2/c1-2-8-14(13-9-4-3-5-10-13)15(18)16(19)17-11-6-7-12-17/h2-5,9-10,14-15,18H,1,6-8,11-12H2/t14-,15+/m1/s1
InChIKeyVQFPIDJTSHAACA-CABCVRRESA-N
MW259.35 g/mol
LogP2.33
Rot. Bonds5

About (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one

(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one (PubChem CID 135038967) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one
PubChem CID135038967
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one
SMILESC=CC[C@H](c1ccccc1)[C@H](O)C(=O)N1CCCC1
InChIInChI=1S/C16H21NO2/c1-2-8-14(13-9-4-3-5-10-13)15(18)16(19)17-11-6-7-12-17/h2-5,9-10,14-15,18H,1,6-8,11-12H2/t14-,15+/m1/s1
InChIKeyVQFPIDJTSHAACA-CABCVRRESA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 9820333
2-[2-(Hydroxymethyl)-1-pyrrolidinyl]-2-oxo-1-phenylethanol
CID 10900597
1-[2-[(2-Hydroxy-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 45782852
N,N-Diethyl-2-hydroxy-2-phenylacetamide
CID 121583
Lansamide 4
CID 10519101
Lansamide 3
CID 10685418
(4R,5R)-5-((S)-1-Hydroxy-3-phenyl-propyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397916
7-[(2S)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 71458060
1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 137643625
1-Pyrrolidinepropanamide, alpha-(2-hydroxy-1-phenylethyl)-
CID 3062962
Homoclausenamide
CID 14157539
z-Clausenamide
CID 131751228

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one?
The IUPAC name of (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one (CID 135038967) is (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one?
The canonical SMILES for (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one is C=CC[C@H](c1ccccc1)[C@H](O)C(=O)N1CCCC1.
What is the InChIKey of (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one?
The InChIKey is VQFPIDJTSHAACA-CABCVRRESA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-8-14(13-9-4-3-5-10-13)15(18)16(19)17-11-6-7-12-17/h2-5,9-10,14-15,18H,1,6-8,11-12H2/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one?
(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylhex-5-en-1-one is sourced from PubChem (CID 135038967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).