(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C17H19F2NO6 — CID 67173021

IUPAC(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@@H](C)OC(=O)N1C[C@@H](Cc2cccc(F)c2F)C[C@H]1C(=O)O
InChIInChI=1S/C17H19F2NO6/c1-9(21)25-10(2)26-17(24)20-8-11(7-14(20)16(22)23)6-12-4-3-5-13(18)15(12)19/h3-5,10-11,14H,6-8H2,1-2H3,(H,22,23)/t10-,11+,14+/m1/s1
InChIKeyMAXDQQBLTPFAAO-SUNKGSAMSA-N
MW371.34 g/mol
LogP2.33
Rot. Bonds5

About (2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 67173021) has the molecular formula C17H19F2NO6 and a molecular weight of 371.34 g/mol. Its IUPAC name is (2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID67173021
Molecular FormulaC17H19F2NO6
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@@H](C)OC(=O)N1C[C@@H](Cc2cccc(F)c2F)C[C@H]1C(=O)O
InChIInChI=1S/C17H19F2NO6/c1-9(21)25-10(2)26-17(24)20-8-11(7-14(20)16(22)23)6-12-4-3-5-13(18)15(12)19/h3-5,10-11,14H,6-8H2,1-2H3,(H,22,23)/t10-,11+,14+/m1/s1
InChIKeyMAXDQQBLTPFAAO-SUNKGSAMSA-N
XLogP2.33
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 67173021) is (2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is CC(=O)O[C@@H](C)OC(=O)N1C[C@@H](Cc2cccc(F)c2F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MAXDQQBLTPFAAO-SUNKGSAMSA-N. The full InChI is InChI=1S/C17H19F2NO6/c1-9(21)25-10(2)26-17(24)20-8-11(7-14(20)16(22)23)6-12-4-3-5-13(18)15(12)19/h3-5,10-11,14H,6-8H2,1-2H3,(H,22,23)/t10-,11+,14+/m1/s1.
What are the key properties of (2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.34 g/mol, XLogP of 2.33, 5 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-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67173021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).