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

C17H25NO4 — CID 154740365

IUPAC1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C17H25NO4/c1-20-12-14-10-16(22-3)11-18(14)17(19)9-6-13-4-7-15(21-2)8-5-13/h4-5,7-8,14,16H,6,9-12H2,1-3H3/t14-,16-/m0/s1
InChIKeyQDUJTAXZZMHKRQ-HOCLYGCPSA-N
MW307.39 g/mol
LogP1.89
Rot. Bonds7

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

1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 154740365) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID154740365
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C17H25NO4/c1-20-12-14-10-16(22-3)11-18(14)17(19)9-6-13-4-7-15(21-2)8-5-13/h4-5,7-8,14,16H,6,9-12H2,1-3H3/t14-,16-/m0/s1
InChIKeyQDUJTAXZZMHKRQ-HOCLYGCPSA-N
XLogP1.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 128984328
(E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one
CID 136581851
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 128984922
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 122255237
(2S,4S)-1-[3-(4-ethoxyphenyl)propanoyl]-4-methoxypyrrolidine-2-carboxamide
CID 128984129
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 128984367
3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one
CID 128984820
6-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
CID 128983181
6-[2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
CID 128984479
(1S,4S)-5-[3-(4-methoxyphenyl)propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985343
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 167729627

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 154740365) is 1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COC[C@@H]1C[C@H](OC)CN1C(=O)CCc1ccc(OC)cc1.
What is the InChIKey of 1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is QDUJTAXZZMHKRQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H25NO4/c1-20-12-14-10-16(22-3)11-18(14)17(19)9-6-13-4-7-15(21-2)8-5-13/h4-5,7-8,14,16H,6,9-12H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 307.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 154740365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).