methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate

C22H25FN2O3 — CID 165421380

IUPACmethyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccccc2-c2ccccc2F)N1C
InChIInChI=1S/C22H25FN2O3/c1-25-15(13-21(26)28-2)11-12-16(25)14-24-22(27)19-9-4-3-7-17(19)18-8-5-6-10-20(18)23/h3-10,15-16H,11-14H2,1-2H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyBTXSSHHUAMIHMY-CVEARBPZSA-N
MW384.45 g/mol
LogP3.25
Rot. Bonds6

About methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate

methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate (PubChem CID 165421380) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
PubChem CID165421380
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Namemethyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccccc2-c2ccccc2F)N1C
InChIInChI=1S/C22H25FN2O3/c1-25-15(13-21(26)28-2)11-12-16(25)14-24-22(27)19-9-4-3-7-17(19)18-8-5-6-10-20(18)23/h3-10,15-16H,11-14H2,1-2H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyBTXSSHHUAMIHMY-CVEARBPZSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
CID 166612769
methyl 2-[(2R,5S)-5-[[(2,6-dimethoxypyridine-3-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetate
CID 165425398
2-fluoro-3-methoxy-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]benzamide
CID 165427835
N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide
CID 171387878
methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoyl]amino]acetate
CID 23855602
formic acid;methyl 2-[(2R,5S)-1-methyl-5-[[[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate
CID 172910035
formic acid;methyl 2-[(2R,5S)-1-methyl-5-[[3-(2-methyl-6-oxo-1-pyridinyl)propanoylamino]methyl]pyrrolidin-2-yl]acetate
CID 171712825
N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid
CID 171992221
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide
CID 166615503
2-ethoxy-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]benzamide
CID 166620853
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 166620548
methyl 4-[[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]amino]butanoate
CID 36654951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate (CID 165421380) is methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccccc2-c2ccccc2F)N1C.
What is the InChIKey of methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
The InChIKey is BTXSSHHUAMIHMY-CVEARBPZSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-25-15(13-21(26)28-2)11-12-16(25)14-24-22(27)19-9-4-3-7-17(19)18-8-5-6-10-20(18)23/h3-10,15-16H,11-14H2,1-2H3,(H,24,27)/t15-,16+/m1/s1.
What are the key properties of methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate has a molecular weight of 384.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 165421380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).