(2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one

C22H25NO2 — CID 11163471

IUPAC(2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one
SMILESC=C[C@H](COCc1ccccc1)[C@@H]1C(=O)CCN1Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-2-20(17-25-16-19-11-7-4-8-12-19)22-21(24)13-14-23(22)15-18-9-5-3-6-10-18/h2-12,20,22H,1,13-17H2/t20-,22-/m1/s1
InChIKeySIQLWPNKTLCUFN-IFMALSPDSA-N
MW335.45 g/mol
LogP3.85
Rot. Bonds8

About (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one

(2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one (PubChem CID 11163471) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one.

Molecular Properties

Compound Name(2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one
PubChem CID11163471
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one
SMILESC=C[C@H](COCc1ccccc1)[C@@H]1C(=O)CCN1Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-2-20(17-25-16-19-11-7-4-8-12-19)22-21(24)13-14-23(22)15-18-9-5-3-6-10-18/h2-12,20,22H,1,13-17H2/t20-,22-/m1/s1
InChIKeySIQLWPNKTLCUFN-IFMALSPDSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-ethylpyrrolidin-3-one
CID 83848143
1-benzyl-2,3-dimethylpiperidin-4-one;hydrochloride
CID 53444394
2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione
CID 14452109
1-phenylmethoxybut-3-en-2-ylhydrazine
CID 131115304
3-(1-phenylmethoxybut-3-en-2-yl)-5-(phenylmethoxymethyl)oxolane-2-thione
CID 134920380
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726
4-benzyl-3-(phenylmethoxymethyl)-1,4-thiazinane 1,1-dioxide
CID 53253656
3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10755729
3-ethyl-1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-one
CID 114509037
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520
1-benzyl-3-phenylmethoxypiperidin-4-one
CID 15096753

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one?
The IUPAC name of (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one (CID 11163471) is (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one.
What is the SMILES notation for (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one?
The canonical SMILES for (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one is C=C[C@H](COCc1ccccc1)[C@@H]1C(=O)CCN1Cc1ccccc1.
What is the InChIKey of (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one?
The InChIKey is SIQLWPNKTLCUFN-IFMALSPDSA-N. The full InChI is InChI=1S/C22H25NO2/c1-2-20(17-25-16-19-11-7-4-8-12-19)22-21(24)13-14-23(22)15-18-9-5-3-6-10-18/h2-12,20,22H,1,13-17H2/t20-,22-/m1/s1.
What are the key properties of (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one?
(2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one has a molecular weight of 335.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-2-[(2S)-1-phenylmethoxybut-3-en-2-yl]pyrrolidin-3-one is sourced from PubChem (CID 11163471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).