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

C31H29FN2O5 — CID 170297155

IUPACbenzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc3cc4ccccc4cc3c2)C1
InChIInChI=1S/C31H29FN2O5/c1-38-20-31(32)16-27(30(37)39-18-21-7-3-2-4-8-21)34(19-31)28(35)17-33-29(36)25-12-11-24-13-22-9-5-6-10-23(22)14-26(24)15-25/h2-15,27H,16-20H2,1H3,(H,33,36)/t27-,31+/m0/s1
InChIKeyHVBQYVQSPAXHSL-JTSJOTPCSA-N
MW528.58 g/mol
LogP4.42
Rot. Bonds8

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

benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 170297155) has the molecular formula C31H29FN2O5 and a molecular weight of 528.58 g/mol. Its IUPAC name is benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
PubChem CID170297155
Molecular FormulaC31H29FN2O5
Molecular Weight528.58 g/mol
Exact Mass528.21
IUPAC Namebenzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc3cc4ccccc4cc3c2)C1
InChIInChI=1S/C31H29FN2O5/c1-38-20-31(32)16-27(30(37)39-18-21-7-3-2-4-8-21)34(19-31)28(35)17-33-29(36)25-12-11-24-13-22-9-5-6-10-23(22)14-26(24)15-25/h2-15,27H,16-20H2,1H3,(H,33,36)/t27-,31+/m0/s1
InChIKeyHVBQYVQSPAXHSL-JTSJOTPCSA-N
XLogP4.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate (CID 170297155) is benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate is COC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc3cc4ccccc4cc3c2)C1.
What is the InChIKey of benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is HVBQYVQSPAXHSL-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H29FN2O5/c1-38-20-31(32)16-27(30(37)39-18-21-7-3-2-4-8-21)34(19-31)28(35)17-33-29(36)25-12-11-24-13-22-9-5-6-10-23(22)14-26(24)15-25/h2-15,27H,16-20H2,1H3,(H,33,36)/t27-,31+/m0/s1.
What are the key properties of benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 528.58 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-1-[2-(anthracene-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 170297155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).