butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate

C22H30F2N2O5 — CID 176760380

IUPACbutyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](F)(CF)CN1C(=O)CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C22H30F2N2O5/c1-2-3-11-31-21(29)18-13-22(24,15-23)16-26(18)20(28)14-25-19(27)10-7-12-30-17-8-5-4-6-9-17/h4-6,8-9,18H,2-3,7,10-16H2,1H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyRJNQGGOSGJVQFZ-AVRDEDQJSA-N
MW440.49 g/mol
LogP2.58
Rot. Bonds12

About butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate

butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 176760380) has the molecular formula C22H30F2N2O5 and a molecular weight of 440.49 g/mol. Its IUPAC name is butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID176760380
Molecular FormulaC22H30F2N2O5
Molecular Weight440.49 g/mol
Exact Mass440.21
IUPAC Namebutyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](F)(CF)CN1C(=O)CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C22H30F2N2O5/c1-2-3-11-31-21(29)18-13-22(24,15-23)16-26(18)20(28)14-25-19(27)10-7-12-30-17-8-5-4-6-9-17/h4-6,8-9,18H,2-3,7,10-16H2,1H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyRJNQGGOSGJVQFZ-AVRDEDQJSA-N
XLogP2.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176760447
benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225698
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
benzyl (4R)-4-fluoro-4-(methoxymethyl)-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylate
CID 170298976
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate (CID 176760380) is butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@](F)(CF)CN1C(=O)CNC(=O)CCCOc1ccccc1.
What is the InChIKey of butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is RJNQGGOSGJVQFZ-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H30F2N2O5/c1-2-3-11-31-21(29)18-13-22(24,15-23)16-26(18)20(28)14-25-19(27)10-7-12-30-17-8-5-4-6-9-17/h4-6,8-9,18H,2-3,7,10-16H2,1H3,(H,25,27)/t18-,22-/m0/s1.
What are the key properties of butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 440.49 g/mol, XLogP of 2.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 176760380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).