(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one

C21H23NO3 — CID 130415390

IUPAC(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one
SMILESCCCOc1ccccc1N1CC[C@@](C)(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H23NO3/c1-3-15-25-18-12-8-7-11-17(18)22-14-13-21(2,20(22)24)19(23)16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3/t21-/m0/s1
InChIKeyICZQHGQYJATOOZ-NRFANRHFSA-N
MW337.42 g/mol
LogP4.10
Rot. Bonds6

About (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one

(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one (PubChem CID 130415390) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one
PubChem CID130415390
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one
SMILESCCCOc1ccccc1N1CC[C@@](C)(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H23NO3/c1-3-15-25-18-12-8-7-11-17(18)22-14-13-21(2,20(22)24)19(23)16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3/t21-/m0/s1
InChIKeyICZQHGQYJATOOZ-NRFANRHFSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one (CID 130415390) is (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one is CCCOc1ccccc1N1CC[C@@](C)(C(=O)c2ccccc2)C1=O.
What is the InChIKey of (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one?
The InChIKey is ICZQHGQYJATOOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-15-25-18-12-8-7-11-17(18)22-14-13-21(2,20(22)24)19(23)16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one?
(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one has a molecular weight of 337.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 130415390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).