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

C24H23FN2O5 — CID 169197783

IUPAC(2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3cc4ccccc4cc3c2)C1
InChIInChI=1S/C24H23FN2O5/c1-32-14-24(25)11-20(23(30)31)27(13-24)21(28)12-26-22(29)18-7-6-17-8-15-4-2-3-5-16(15)9-19(17)10-18/h2-10,20H,11-14H2,1H3,(H,26,29)(H,30,31)/t20-,24+/m0/s1
InChIKeyDDSZLTFLGNBKPP-GBXCKJPGSA-N
MW438.46 g/mol
LogP2.76
Rot. Bonds6

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

(2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 169197783) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID169197783
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name(2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3cc4ccccc4cc3c2)C1
InChIInChI=1S/C24H23FN2O5/c1-32-14-24(25)11-20(23(30)31)27(13-24)21(28)12-26-22(29)18-7-6-17-8-15-4-2-3-5-16(15)9-19(17)10-18/h2-10,20H,11-14H2,1H3,(H,26,29)(H,30,31)/t20-,24+/m0/s1
InChIKeyDDSZLTFLGNBKPP-GBXCKJPGSA-N
XLogP2.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid (CID 169197783) is (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid is COC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3cc4ccccc4cc3c2)C1.
What is the InChIKey of (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DDSZLTFLGNBKPP-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-32-14-24(25)11-20(23(30)31)27(13-24)21(28)12-26-22(29)18-7-6-17-8-15-4-2-3-5-16(15)9-19(17)10-18/h2-10,20H,11-14H2,1H3,(H,26,29)(H,30,31)/t20-,24+/m0/s1.
What are the key properties of (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 438.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169197783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).