(3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one

C22H27NO2 — CID 101212302

IUPAC(3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one
SMILESCCCC[C@H]1C[C@H](OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-2-3-14-20-15-21(25-17-19-12-8-5-9-13-19)22(24)23(20)16-18-10-6-4-7-11-18/h4-13,20-21H,2-3,14-17H2,1H3/t20-,21-/m0/s1
InChIKeyZDZOKFZOOUDSPV-SFTDATJTSA-N
MW337.46 g/mol
LogP4.56
Rot. Bonds8

About (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one

(3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one (PubChem CID 101212302) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one
PubChem CID101212302
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one
SMILESCCCC[C@H]1C[C@H](OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-2-3-14-20-15-21(25-17-19-12-8-5-9-13-19)22(24)23(20)16-18-10-6-4-7-11-18/h4-13,20-21H,2-3,14-17H2,1H3/t20-,21-/m0/s1
InChIKeyZDZOKFZOOUDSPV-SFTDATJTSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one (CID 101212302) is (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one is CCCC[C@H]1C[C@H](OCc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one?
The InChIKey is ZDZOKFZOOUDSPV-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27NO2/c1-2-3-14-20-15-21(25-17-19-12-8-5-9-13-19)22(24)23(20)16-18-10-6-4-7-11-18/h4-13,20-21H,2-3,14-17H2,1H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one?
(3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one has a molecular weight of 337.46 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 101212302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).