(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

C14H17NO2 — CID 57242076

IUPAC(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESC=C[C@@H]1CCC(=O)N1Cc1cccc(OC)c1
InChIInChI=1S/C14H17NO2/c1-3-12-7-8-14(16)15(12)10-11-5-4-6-13(9-11)17-2/h3-6,9,12H,1,7-8,10H2,2H3/t12-/m1/s1
InChIKeyPCMBDANYINISKQ-GFCCVEGCSA-N
MW231.30 g/mol
LogP2.37
Rot. Bonds4

About (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 57242076) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID57242076
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESC=C[C@@H]1CCC(=O)N1Cc1cccc(OC)c1
InChIInChI=1S/C14H17NO2/c1-3-12-7-8-14(16)15(12)10-11-5-4-6-13(9-11)17-2/h3-6,9,12H,1,7-8,10H2,2H3/t12-/m1/s1
InChIKeyPCMBDANYINISKQ-GFCCVEGCSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]azetidin-2-one
CID 10924467
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
2-(2,6-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3393859
5-(2,6-dimethoxyphenyl)-1-[(3-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 69083465
3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one
CID 3742714
5-(4,5-diphenyl-1,3-oxazol-2-yl)-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 18367418
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442
(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122589529
3-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidin-4-one
CID 23762836
(5R)-1-[(3-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 102390311
1-[(3-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66063818
5-(azepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 24790814

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one (CID 57242076) is (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one is C=C[C@@H]1CCC(=O)N1Cc1cccc(OC)c1.
What is the InChIKey of (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is PCMBDANYINISKQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-12-7-8-14(16)15(12)10-11-5-4-6-13(9-11)17-2/h3-6,9,12H,1,7-8,10H2,2H3/t12-/m1/s1.
What are the key properties of (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 231.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 57242076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).