1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one

C21H26N2O4 — CID 131697074

IUPAC1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESCOCCO[C@@H]1CCN(C(=O)Cn2ccccc2=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C21H26N2O4/c1-26-13-14-27-19-10-12-23(18(19)15-17-7-3-2-4-8-17)21(25)16-22-11-6-5-9-20(22)24/h2-9,11,18-19H,10,12-16H2,1H3/t18-,19+/m0/s1
InChIKeyQZUNVRJQBIHXBJ-RBUKOAKNSA-N
MW370.45 g/mol
LogP1.72
Rot. Bonds8

About 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one

1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one (PubChem CID 131697074) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
PubChem CID131697074
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESCOCCO[C@@H]1CCN(C(=O)Cn2ccccc2=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C21H26N2O4/c1-26-13-14-27-19-10-12-23(18(19)15-17-7-3-2-4-8-17)21(25)16-22-11-6-5-9-20(22)24/h2-9,11,18-19H,10,12-16H2,1H3/t18-,19+/m0/s1
InChIKeyQZUNVRJQBIHXBJ-RBUKOAKNSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470143
1-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 95298452
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 97406726
(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine
CID 124795214
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone
CID 131697305
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838622
[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133141846
[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133140606
(2R,3R)-N-cyclopropyl-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 125236994
1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155861724
2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 124816993
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one (CID 131697074) is 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one is COCCO[C@@H]1CCN(C(=O)Cn2ccccc2=O)[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one?
The InChIKey is QZUNVRJQBIHXBJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-13-14-27-19-10-12-23(18(19)15-17-7-3-2-4-8-17)21(25)16-22-11-6-5-9-20(22)24/h2-9,11,18-19H,10,12-16H2,1H3/t18-,19+/m0/s1.
What are the key properties of 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one?
1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one has a molecular weight of 370.45 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 131697074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).