methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate

C22H21F3N2O5 — CID 170298593

IUPACmethyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C22H21F3N2O5/c1-31-21(30)18-10-17(32-22(24)25)12-27(18)19(28)11-26-20(29)15-4-2-3-14(9-15)13-5-7-16(23)8-6-13/h2-9,17-18,22H,10-12H2,1H3,(H,26,29)/t17-,18+/m1/s1
InChIKeyPSKZINCOKKHPJX-MSOLQXFVSA-N
MW450.41 g/mol
LogP2.60
Rot. Bonds7

About methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 170298593) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID170298593
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Namemethyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C22H21F3N2O5/c1-31-21(30)18-10-17(32-22(24)25)12-27(18)19(28)11-26-20(29)15-4-2-3-14(9-15)13-5-7-16(23)8-6-13/h2-9,17-18,22H,10-12H2,1H3,(H,26,29)/t17-,18+/m1/s1
InChIKeyPSKZINCOKKHPJX-MSOLQXFVSA-N
XLogP2.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 169197489
(2S,4R)-1-[2-(9H-carbazole-3-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid
CID 170298537
(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 170295032
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174197360
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
3-(4-fluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 124842945
(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 170962553
methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
methyl (2S,4R)-4-[[3-(4-fluorophenyl)benzoyl]amino]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 42466926
(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 170164872
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
CID 170166340

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 170298593) is methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is PSKZINCOKKHPJX-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-31-21(30)18-10-17(32-22(24)25)12-27(18)19(28)11-26-20(29)15-4-2-3-14(9-15)13-5-7-16(23)8-6-13/h2-9,17-18,22H,10-12H2,1H3,(H,26,29)/t17-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 450.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 170298593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).