(2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one

C19H27NO3 — CID 102164413

IUPAC(2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one
SMILESCCCCCC[C@H]1C(OC)=CC(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-3-4-5-9-12-16-18(23-2)13-19(22)20(16)17(14-21)15-10-7-6-8-11-15/h6-8,10-11,13,16-17,21H,3-5,9,12,14H2,1-2H3/t16-,17+/m0/s1
InChIKeyDPJDTCWUURMZAR-DLBZAZTESA-N
MW317.43 g/mol
LogP3.43
Rot. Bonds9

About (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one

(2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one (PubChem CID 102164413) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one
PubChem CID102164413
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one
SMILESCCCCCC[C@H]1C(OC)=CC(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-3-4-5-9-12-16-18(23-2)13-19(22)20(16)17(14-21)15-10-7-6-8-11-15/h6-8,10-11,13,16-17,21H,3-5,9,12,14H2,1-2H3/t16-,17+/m0/s1
InChIKeyDPJDTCWUURMZAR-DLBZAZTESA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-ethoxy-1,5-dihydro-2H-pyrrol-2-one
CID 563187
N-(2-hydroxy-1-phenylethyl)acetamide
CID 15619841
4-acetyl-3-hydroxy-2-phenyl-1-prop-2-enyl-2H-pyrrol-5-one
CID 54730676
(4S)-3-[(2E)-But-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469245
4-[(1S)-2-hydroxy-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 24761236
(2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one
CID 54693632
(2R)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one
CID 54693634
N-(2-hydroxy-1-phenylethyl)-N,2,2-trimethylbutanamide
CID 121446752
1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 121446477
N-[(1R)-2-Hydroxy-1-phenylethyl]acetamide
CID 7010612
N-[(1S)-2-hydroxy-1-phenylethyl]-N-(3-methylbut-2-enyl)-3-phenyl-2-propynamide
CID 24030598
3-[(E)-but-2-enoyl]-4-phenyl-oxazolidin-2-one
CID 6373533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one (CID 102164413) is (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one is CCCCCC[C@H]1C(OC)=CC(=O)N1[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one?
The InChIKey is DPJDTCWUURMZAR-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-4-5-9-12-16-18(23-2)13-19(22)20(16)17(14-21)15-10-7-6-8-11-15/h6-8,10-11,13,16-17,21H,3-5,9,12,14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one?
(2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one has a molecular weight of 317.43 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hexyl-1-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-2H-pyrrol-5-one is sourced from PubChem (CID 102164413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).