(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid

C22H23FN2O6 — CID 163226255

IUPAC(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C22H23FN2O6/c1-30-14-22(23)11-18(21(28)29)25(13-22)19(26)12-24-20(27)15-7-9-17(10-8-15)31-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,22+/m0/s1
InChIKeyZQBOJIDHAVYVAC-PGRDOPGGSA-N
MW430.43 g/mol
LogP2.25
Rot. Bonds8

About (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 163226255) has the molecular formula C22H23FN2O6 and a molecular weight of 430.43 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID163226255
Molecular FormulaC22H23FN2O6
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C22H23FN2O6/c1-30-14-22(23)11-18(21(28)29)25(13-22)19(26)12-24-20(27)15-7-9-17(10-8-15)31-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,22+/m0/s1
InChIKeyZQBOJIDHAVYVAC-PGRDOPGGSA-N
XLogP2.25
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
CID 175438576
(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169199050
benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 163226423
7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 175689140
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
(2S)-4-hydroxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175438606
(2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226671
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
4-phenoxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175438650
(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 169199425
benzyl (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 169198072
benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 169199334

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid (CID 163226255) is (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid is COC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZQBOJIDHAVYVAC-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H23FN2O6/c1-30-14-22(23)11-18(21(28)29)25(13-22)19(26)12-24-20(27)15-7-9-17(10-8-15)31-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,22+/m0/s1.
What are the key properties of (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 430.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163226255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).