(3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid

C15H19NO3 — CID 134296061

IUPAC(3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid
SMILESCC[C@@H]1CN(CC(=O)c2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C15H19NO3/c1-2-11-8-16(9-13(11)15(18)19)10-14(17)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyHHTVHEBXIMCLCH-YPMHNXCESA-N
MW261.32 g/mol
LogP1.91
Rot. Bonds5

About (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid

(3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid (PubChem CID 134296061) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid
PubChem CID134296061
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid
SMILESCC[C@@H]1CN(CC(=O)c2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C15H19NO3/c1-2-11-8-16(9-13(11)15(18)19)10-14(17)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyHHTVHEBXIMCLCH-YPMHNXCESA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone
CID 18792641
2-(2,6-dimethylmorpholin-4-yl)-1-(4-phenylphenyl)ethanone
CID 82051054
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
1-(3-bromophenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43227090
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
CID 3599210
2-(3,4-dimethylpyrrolidin-1-yl)-1-(4-iodophenyl)ethanone
CID 79188459
2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethanone
CID 129394491
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(4-ethoxyphenyl)ethanone
CID 93026036
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-phenylethanone
CID 51363004
2-(3-methylpiperidin-1-yl)-1-(4-phenylphenyl)ethanone
CID 82051048

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid (CID 134296061) is (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid is CC[C@@H]1CN(CC(=O)c2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid?
The InChIKey is HHTVHEBXIMCLCH-YPMHNXCESA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-11-8-16(9-13(11)15(18)19)10-14(17)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,18,19)/t11-,13+/m1/s1.
What are the key properties of (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid?
(3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134296061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).