(3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one

C17H21NO2 — CID 11380242

IUPAC(3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one
SMILESC[C@@H](c1ccccc1)N1CCC/C1=C1/CCCOC1=O
InChIInChI=1S/C17H21NO2/c1-13(14-7-3-2-4-8-14)18-11-5-10-16(18)15-9-6-12-20-17(15)19/h2-4,7-8,13H,5-6,9-12H2,1H3/b16-15+/t13-/m0/s1
InChIKeyCIWSXNLBXSEBCD-ZGTROFRASA-N
MW271.36 g/mol
LogP3.43
Rot. Bonds2

About (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one

(3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one (PubChem CID 11380242) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one.

Molecular Properties

Compound Name(3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one
PubChem CID11380242
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one
SMILESC[C@@H](c1ccccc1)N1CCC/C1=C1/CCCOC1=O
InChIInChI=1S/C17H21NO2/c1-13(14-7-3-2-4-8-14)18-11-5-10-16(18)15-9-6-12-20-17(15)19/h2-4,7-8,13H,5-6,9-12H2,1H3/b16-15+/t13-/m0/s1
InChIKeyCIWSXNLBXSEBCD-ZGTROFRASA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one
CID 11817063
(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
CID 14813890
6-benzyl-1-[(1S)-1-phenylethyl]-2,3,4,5,7,8-hexahydro-1,6-naphthyridine
CID 15402473
[1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium
CID 10738008
(3E)-3-(1-methylpiperidin-2-ylidene)oxolan-2-one
CID 10012551
(3R)-3-amino-1-(1-phenylethyl)azepan-2-one
CID 154443959
4,5-dichloro-1-(1-phenylethyl)-2,3-dihydropyridin-6-one
CID 142826183
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one
CID 135044353
(3aR,7aR)-2-[(1R)-1-phenylethyl]-1,3a,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3-one
CID 143715244
1-(1-phenylethyl)-1-azaspiro[4.5]decan-4-one
CID 172837508
3-(dimethyl-λ4-sulfanylidene)-1-[(1R)-1-phenylethyl]piperidine-2,4-dione
CID 101467983

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one?
The IUPAC name of (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one (CID 11380242) is (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one.
What is the SMILES notation for (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one?
The canonical SMILES for (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one is C[C@@H](c1ccccc1)N1CCC/C1=C1/CCCOC1=O.
What is the InChIKey of (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one?
The InChIKey is CIWSXNLBXSEBCD-ZGTROFRASA-N. The full InChI is InChI=1S/C17H21NO2/c1-13(14-7-3-2-4-8-14)18-11-5-10-16(18)15-9-6-12-20-17(15)19/h2-4,7-8,13H,5-6,9-12H2,1H3/b16-15+/t13-/m0/s1.
What are the key properties of (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one?
(3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one is sourced from PubChem (CID 11380242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).