2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide

C21H24N2O4 — CID 146110717

IUPAC2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1CN(C(=O)c2ccccc2-c2ccccc2OC)C[C@H]1O
InChIInChI=1S/C21H24N2O4/c1-22-20(25)11-14-12-23(13-18(14)24)21(26)17-9-4-3-7-15(17)16-8-5-6-10-19(16)27-2/h3-10,14,18,24H,11-13H2,1-2H3,(H,22,25)/t14-,18-/m1/s1
InChIKeyHWJAJLDCBPBIJT-RDTXWAMCSA-N
MW368.43 g/mol
LogP1.93
Rot. Bonds5

About 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide

2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 146110717) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID146110717
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1CN(C(=O)c2ccccc2-c2ccccc2OC)C[C@H]1O
InChIInChI=1S/C21H24N2O4/c1-22-20(25)11-14-12-23(13-18(14)24)21(26)17-9-4-3-7-15(17)16-8-5-6-10-19(16)27-2/h3-10,14,18,24H,11-13H2,1-2H3,(H,22,25)/t14-,18-/m1/s1
InChIKeyHWJAJLDCBPBIJT-RDTXWAMCSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4R)-4-hydroxy-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetamide
CID 110132924
(3-ethoxyazetidin-1-yl)-(2-methoxyphenyl)methanone
CID 123539708
(2-methoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662304
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110202770
2-[2-[1-(2-methoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 110083315
methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536
(2-methoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248507
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 56885604
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide (CID 146110717) is 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide is CNC(=O)C[C@@H]1CN(C(=O)c2ccccc2-c2ccccc2OC)C[C@H]1O.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is HWJAJLDCBPBIJT-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-22-20(25)11-14-12-23(13-18(14)24)21(26)17-9-4-3-7-15(17)16-8-5-6-10-19(16)27-2/h3-10,14,18,24H,11-13H2,1-2H3,(H,22,25)/t14-,18-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide?
2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 368.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-1-[2-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 146110717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).