(2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid

C21H27F2NO6 — CID 67172084

IUPAC(2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)C(=O)O[C@H](OC(=O)N1C[C@@H](Cc2cccc(F)c2F)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C21H27F2NO6/c1-11(2)19(27)29-20(12(3)4)30-21(28)24-10-13(9-16(24)18(25)26)8-14-6-5-7-15(22)17(14)23/h5-7,11-13,16,20H,8-10H2,1-4H3,(H,25,26)/t13-,16-,20+/m0/s1
InChIKeyVZZBOSASRLTSLT-ZSOFBXJNSA-N
MW427.44 g/mol
LogP3.60
Rot. Bonds7

About (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid

(2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid (PubChem CID 67172084) has the molecular formula C21H27F2NO6 and a molecular weight of 427.44 g/mol. Its IUPAC name is (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid
PubChem CID67172084
Molecular FormulaC21H27F2NO6
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name(2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)C(=O)O[C@H](OC(=O)N1C[C@@H](Cc2cccc(F)c2F)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C21H27F2NO6/c1-11(2)19(27)29-20(12(3)4)30-21(28)24-10-13(9-16(24)18(25)26)8-14-6-5-7-15(22)17(14)23/h5-7,11-13,16,20H,8-10H2,1-4H3,(H,25,26)/t13-,16-,20+/m0/s1
InChIKeyVZZBOSASRLTSLT-ZSOFBXJNSA-N
XLogP3.60
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-[(1S)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67172685
(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67173021
(2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67173225
(2S,4S)-4-[(2,5-difluorophenyl)methyl]-1-[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67172498
(2S,4S)-4-[(2,5-difluorophenyl)methyl]-1-[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171655
(2S,4S)-1-[(1S)-1-acetyloxyethoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67172946
(2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171801
1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 59811677
(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171916
4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398271
(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163549
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid (CID 67172084) is (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid is CC(C)C(=O)O[C@H](OC(=O)N1C[C@@H](Cc2cccc(F)c2F)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid?
The InChIKey is VZZBOSASRLTSLT-ZSOFBXJNSA-N. The full InChI is InChI=1S/C21H27F2NO6/c1-11(2)19(27)29-20(12(3)4)30-21(28)24-10-13(9-16(24)18(25)26)8-14-6-5-7-15(22)17(14)23/h5-7,11-13,16,20H,8-10H2,1-4H3,(H,25,26)/t13-,16-,20+/m0/s1.
What are the key properties of (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid has a molecular weight of 427.44 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67172084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).