benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate

C29H24F3N5O4 — CID 169198889

IUPACbenzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate
SMILES[N-]=[N+]=NC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
InChIInChI=1S/C29H24F3N5O4/c30-28(16-35-36-33)13-24(27(40)41-15-18-6-2-1-3-7-18)37(17-28)25(38)14-34-26(39)19-10-11-23-21(12-19)20-8-4-5-9-22(20)29(23,31)32/h1-12,24H,13-17H2,(H,34,39)/t24-,28-/m0/s1
InChIKeyFSBLDGACMZGTEK-CUBQBAPOSA-N
MW563.54 g/mol
LogP4.90
Rot. Bonds8

About benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate

benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate (PubChem CID 169198889) has the molecular formula C29H24F3N5O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate
PubChem CID169198889
Molecular FormulaC29H24F3N5O4
Molecular Weight563.54 g/mol
Exact Mass563.18
IUPAC Namebenzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate
SMILES[N-]=[N+]=NC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
InChIInChI=1S/C29H24F3N5O4/c30-28(16-35-36-33)13-24(27(40)41-15-18-6-2-1-3-7-18)37(17-28)25(38)14-34-26(39)19-10-11-23-21(12-19)20-8-4-5-9-22(20)29(23,31)32/h1-12,24H,13-17H2,(H,34,39)/t24-,28-/m0/s1
InChIKeyFSBLDGACMZGTEK-CUBQBAPOSA-N
XLogP4.90
TPSA124.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

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Related Compounds

benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
CID 170293366
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 169199415
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate
CID 170296825
(2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169198892
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid
CID 169197504
N-[2-[(2S,4R)-4-[(dimethylamino)methyl]-2-(hydrazinecarbonyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-9,9-difluorofluorene-3-carboxamide
CID 170298376
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
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 170299427
9,9-difluoro-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 170299334
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate (CID 169198889) is benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate is [N-]=[N+]=NC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1.
What is the InChIKey of benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is FSBLDGACMZGTEK-CUBQBAPOSA-N. The full InChI is InChI=1S/C29H24F3N5O4/c30-28(16-35-36-33)13-24(27(40)41-15-18-6-2-1-3-7-18)37(17-28)25(38)14-34-26(39)19-10-11-23-21(12-19)20-8-4-5-9-22(20)29(23,31)32/h1-12,24H,13-17H2,(H,34,39)/t24-,28-/m0/s1.
What are the key properties of benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate?
benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 563.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 169198889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).