(E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one

C18H25NO4 — CID 136581851

IUPAC(E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)/C=C(\C)c1ccc(OC)cc1
InChIInChI=1S/C18H25NO4/c1-13(14-5-7-16(22-3)8-6-14)9-18(20)19-11-17(23-4)10-15(19)12-21-2/h5-9,15,17H,10-12H2,1-4H3/b13-9+/t15-,17-/m0/s1
InChIKeyGFSWOWSJMGNZKY-NOPRJXFKSA-N
MW319.40 g/mol
LogP2.36
Rot. Bonds6

About (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one

(E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one (PubChem CID 136581851) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one
PubChem CID136581851
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)/C=C(\C)c1ccc(OC)cc1
InChIInChI=1S/C18H25NO4/c1-13(14-5-7-16(22-3)8-6-14)9-18(20)19-11-17(23-4)10-15(19)12-21-2/h5-9,15,17H,10-12H2,1-4H3/b13-9+/t15-,17-/m0/s1
InChIKeyGFSWOWSJMGNZKY-NOPRJXFKSA-N
XLogP2.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 128984328
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 154740365
(4-fluoro-3-methoxyphenyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982637
1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126779850
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 167729627
(4-methoxy-3,5-dimethylphenyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984379
4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128984441
1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126790082
3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one
CID 126766989
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 128984367
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128984337
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 155238412

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one?
The IUPAC name of (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one (CID 136581851) is (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one is COC[C@@H]1C[C@H](OC)CN1C(=O)/C=C(\C)c1ccc(OC)cc1.
What is the InChIKey of (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one?
The InChIKey is GFSWOWSJMGNZKY-NOPRJXFKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(14-5-7-16(22-3)8-6-14)9-18(20)19-11-17(23-4)10-15(19)12-21-2/h5-9,15,17H,10-12H2,1-4H3/b13-9+/t15-,17-/m0/s1.
What are the key properties of (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one?
(E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one has a molecular weight of 319.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 136581851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).