4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid

C21H21F2NO6 — CID 166644446

IUPAC4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid
SMILESO=C(OCc1ccccc1)O[C@@H]1C[C@@H](COC(F)F)N(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H21F2NO6/c22-20(23)28-13-17-10-18(30-21(27)29-12-14-4-2-1-3-5-14)11-24(17)16-8-6-15(7-9-16)19(25)26/h1-9,17-18,20H,10-13H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyZJQPSGPTKFCKHB-ZWKOTPCHSA-N
MW421.40 g/mol
LogP3.92
Rot. Bonds8

About 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid

4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid (PubChem CID 166644446) has the molecular formula C21H21F2NO6 and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid
PubChem CID166644446
Molecular FormulaC21H21F2NO6
Molecular Weight421.40 g/mol
Exact Mass421.13
IUPAC Name4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid
SMILESO=C(OCc1ccccc1)O[C@@H]1C[C@@H](COC(F)F)N(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H21F2NO6/c22-20(23)28-13-17-10-18(30-21(27)29-12-14-4-2-1-3-5-14)11-24(17)16-8-6-15(7-9-16)19(25)26/h1-9,17-18,20H,10-13H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyZJQPSGPTKFCKHB-ZWKOTPCHSA-N
XLogP3.92
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
CID 156773919
4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
CID 166650344
methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]benzoate
CID 156774236
benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
CID 101373443
benzyl 1,2,2-trifluoroethyl carbonate
CID 70262642
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate
CID 67991507

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid (CID 166644446) is 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid is O=C(OCc1ccccc1)O[C@@H]1C[C@@H](COC(F)F)N(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid?
The InChIKey is ZJQPSGPTKFCKHB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H21F2NO6/c22-20(23)28-13-17-10-18(30-21(27)29-12-14-4-2-1-3-5-14)11-24(17)16-8-6-15(7-9-16)19(25)26/h1-9,17-18,20H,10-13H2,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid?
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid has a molecular weight of 421.40 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-2-(difluoromethoxymethyl)-4-phenylmethoxycarbonyloxypyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 166644446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).