benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate

C30H28F2N2O4 — CID 169199415

IUPACbenzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC1c2ccccc2-c2cc(C(=O)NCC(=O)N3C[C@@](F)(CF)C[C@H]3C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C30H28F2N2O4/c1-19-22-9-5-6-10-24(22)25-13-21(11-12-23(19)25)28(36)33-15-27(35)34-18-30(32,17-31)14-26(34)29(37)38-16-20-7-3-2-4-8-20/h2-13,19,26H,14-18H2,1H3,(H,33,36)/t19?,26-,30-/m0/s1
InChIKeyUDVDJLXZYUUZIN-VJPHVGPVSA-N
MW518.56 g/mol
LogP4.57
Rot. Bonds7

About benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate

benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 169199415) has the molecular formula C30H28F2N2O4 and a molecular weight of 518.56 g/mol. Its IUPAC name is benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID169199415
Molecular FormulaC30H28F2N2O4
Molecular Weight518.56 g/mol
Exact Mass518.20
IUPAC Namebenzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC1c2ccccc2-c2cc(C(=O)NCC(=O)N3C[C@@](F)(CF)C[C@H]3C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C30H28F2N2O4/c1-19-22-9-5-6-10-24(22)25-13-21(11-12-23(19)25)28(36)33-15-27(35)34-18-30(32,17-31)14-26(34)29(37)38-16-20-7-3-2-4-8-20/h2-13,19,26H,14-18H2,1H3,(H,33,36)/t19?,26-,30-/m0/s1
InChIKeyUDVDJLXZYUUZIN-VJPHVGPVSA-N
XLogP4.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 169199425
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate
CID 169198889
benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 169199334
benzyl (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 169198072
1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
CID 175438576
benzyl (4R)-4-fluoro-4-(methoxymethyl)-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylate
CID 170298976
benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 163226423
methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
CID 170293366
benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate (CID 169199415) is benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate is CC1c2ccccc2-c2cc(C(=O)NCC(=O)N3C[C@@](F)(CF)C[C@H]3C(=O)OCc3ccccc3)ccc21.
What is the InChIKey of benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is UDVDJLXZYUUZIN-VJPHVGPVSA-N. The full InChI is InChI=1S/C30H28F2N2O4/c1-19-22-9-5-6-10-24(22)25-13-21(11-12-23(19)25)28(36)33-15-27(35)34-18-30(32,17-31)14-26(34)29(37)38-16-20-7-3-2-4-8-20/h2-13,19,26H,14-18H2,1H3,(H,33,36)/t19?,26-,30-/m0/s1.
What are the key properties of benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate?
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 518.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 169199415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).