4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid

C18H22FN5O5 — CID 175438748

IUPAC4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILES[N-]=[N+]=NCC1(F)CC(C(=O)O)N(C(=O)CNC(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C18H22FN5O5/c19-18(11-22-23-20)9-14(17(27)28)24(12-18)16(26)10-21-15(25)7-4-8-29-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,21,25)(H,27,28)
InChIKeyVUBCBKOGDCFVQQ-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.67
Rot. Bonds10

About 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid

4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 175438748) has the molecular formula C18H22FN5O5 and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID175438748
Molecular FormulaC18H22FN5O5
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILES[N-]=[N+]=NCC1(F)CC(C(=O)O)N(C(=O)CNC(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C18H22FN5O5/c19-18(11-22-23-20)9-14(17(27)28)24(12-18)16(26)10-21-15(25)7-4-8-29-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,21,25)(H,27,28)
InChIKeyVUBCBKOGDCFVQQ-UHFFFAOYSA-N
XLogP1.67
TPSA144.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225698
methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225362

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 175438748) is 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid is [N-]=[N+]=NCC1(F)CC(C(=O)O)N(C(=O)CNC(=O)CCCOc2ccccc2)C1.
What is the InChIKey of 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VUBCBKOGDCFVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O5/c19-18(11-22-23-20)9-14(17(27)28)24(12-18)16(26)10-21-15(25)7-4-8-29-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,21,25)(H,27,28).
What are the key properties of 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 407.40 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175438748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).