(2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C19H23F2NO6 — CID 67173225

IUPAC(2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@H](OC(=O)N1C[C@@H](Cc2cc(F)ccc2F)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C19H23F2NO6/c1-10(2)18(27-11(3)23)28-19(26)22-9-12(7-16(22)17(24)25)6-13-8-14(20)4-5-15(13)21/h4-5,8,10,12,16,18H,6-7,9H2,1-3H3,(H,24,25)/t12-,16-,18+/m0/s1
InChIKeyILRCHFIXRJLFJI-ULFGMLNVSA-N
MW399.39 g/mol
LogP2.96
Rot. Bonds6

About (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 67173225) has the molecular formula C19H23F2NO6 and a molecular weight of 399.39 g/mol. Its IUPAC name is (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID67173225
Molecular FormulaC19H23F2NO6
Molecular Weight399.39 g/mol
Exact Mass399.15
IUPAC Name(2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@H](OC(=O)N1C[C@@H](Cc2cc(F)ccc2F)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C19H23F2NO6/c1-10(2)18(27-11(3)23)28-19(26)22-9-12(7-16(22)17(24)25)6-13-8-14(20)4-5-15(13)21/h4-5,8,10,12,16,18H,6-7,9H2,1-3H3,(H,24,25)/t12-,16-,18+/m0/s1
InChIKeyILRCHFIXRJLFJI-ULFGMLNVSA-N
XLogP2.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.96
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-acetyloxyethoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67172946
(2S,4S)-1-[(1S)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67172685
(2S,4S)-4-[(2,5-difluorophenyl)methyl]-1-[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171655
(2S,4S)-4-[(2,5-difluorophenyl)methyl]-1-[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67172498
(2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67172084
(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67173021
(2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171801
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
1-[(2,5-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63791730
(2S,4S)-1-[(2,5-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713954
(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171916
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 67173225) is (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is CC(=O)O[C@H](OC(=O)N1C[C@@H](Cc2cc(F)ccc2F)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ILRCHFIXRJLFJI-ULFGMLNVSA-N. The full InChI is InChI=1S/C19H23F2NO6/c1-10(2)18(27-11(3)23)28-19(26)22-9-12(7-16(22)17(24)25)6-13-8-14(20)4-5-15(13)21/h4-5,8,10,12,16,18H,6-7,9H2,1-3H3,(H,24,25)/t12-,16-,18+/m0/s1.
What are the key properties of (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67173225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).