methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate

C20H22F2N2O5 — CID 156774136

IUPACmethyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@@H](Oc3ccc(OC)cn3)C[C@H]2COC(F)F)cc1
InChIInChI=1S/C20H22F2N2O5/c1-26-16-7-8-18(23-10-16)29-17-9-15(12-28-20(21)22)24(11-17)14-5-3-13(4-6-14)19(25)27-2/h3-8,10,15,17,20H,9,11-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyBWPMLMKQMBSTJG-RDJZCZTQSA-N
MW408.40 g/mol
LogP3.14
Rot. Bonds8

About methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate

methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate (PubChem CID 156774136) has the molecular formula C20H22F2N2O5 and a molecular weight of 408.40 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate
PubChem CID156774136
Molecular FormulaC20H22F2N2O5
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC Namemethyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@@H](Oc3ccc(OC)cn3)C[C@H]2COC(F)F)cc1
InChIInChI=1S/C20H22F2N2O5/c1-26-16-7-8-18(23-10-16)29-17-9-15(12-28-20(21)22)24(11-17)14-5-3-13(4-6-14)19(25)27-2/h3-8,10,15,17,20H,9,11-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyBWPMLMKQMBSTJG-RDJZCZTQSA-N
XLogP3.14
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 174046580
CID 174046580
(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
CID 175140699
methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate
CID 156774236
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774066
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 175163358
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 166650389
[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
CID 165147759
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
CID 156805122
4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
CID 166650344
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
CID 156773919
methyl N-[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774037
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid
CID 156774403

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate (CID 156774136) is methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C[C@@H](Oc3ccc(OC)cn3)C[C@H]2COC(F)F)cc1.
What is the InChIKey of methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate?
The InChIKey is BWPMLMKQMBSTJG-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H22F2N2O5/c1-26-16-7-8-18(23-10-16)29-17-9-15(12-28-20(21)22)24(11-17)14-5-3-13(4-6-14)19(25)27-2/h3-8,10,15,17,20H,9,11-12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate?
methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate has a molecular weight of 408.40 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 156774136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).