(3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one

C18H25NO3 — CID 44577362

IUPAC(3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)C[C@H]1C[C@H]([C@@H](O)CC(=O)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C18H25NO3/c1-12(2)8-14-10-16(18(22)19-14)17(21)11-15(20)9-13-6-4-3-5-7-13/h3-7,12,14,16-17,21H,8-11H2,1-2H3,(H,19,22)/t14-,16+,17-/m0/s1
InChIKeyKACACYYTPVUKSL-UAGQMJEPSA-N
MW303.40 g/mol
LogP2.10
Rot. Bonds7

About (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one

(3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 44577362) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one
PubChem CID44577362
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)C[C@H]1C[C@H]([C@@H](O)CC(=O)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C18H25NO3/c1-12(2)8-14-10-16(18(22)19-14)17(21)11-15(20)9-13-6-4-3-5-7-13/h3-7,12,14,16-17,21H,8-11H2,1-2H3,(H,19,22)/t14-,16+,17-/m0/s1
InChIKeyKACACYYTPVUKSL-UAGQMJEPSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one (CID 44577362) is (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one is CC(C)C[C@H]1C[C@H]([C@@H](O)CC(=O)Cc2ccccc2)C(=O)N1.
What is the InChIKey of (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is KACACYYTPVUKSL-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(2)8-14-10-16(18(22)19-14)17(21)11-15(20)9-13-6-4-3-5-7-13/h3-7,12,14,16-17,21H,8-11H2,1-2H3,(H,19,22)/t14-,16+,17-/m0/s1.
What are the key properties of (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one?
(3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 303.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 44577362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).