benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate

C30H27F3N2O5 — CID 170292614

IUPACbenzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
InChIInChI=1S/C30H27F3N2O5/c1-39-18-29(31)14-25(28(38)40-16-19-7-3-2-4-8-19)35(17-29)26(36)15-34-27(37)20-11-12-24-22(13-20)21-9-5-6-10-23(21)30(24,32)33/h2-13,25H,14-18H2,1H3,(H,34,37)/t25-,29+/m0/s1
InChIKeyZEBAAIVVYHVYJB-ABYGYWHVSA-N
MW552.55 g/mol
LogP4.24
Rot. Bonds8

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

benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 170292614) has the molecular formula C30H27F3N2O5 and a molecular weight of 552.55 g/mol. Its IUPAC name is benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
PubChem CID170292614
Molecular FormulaC30H27F3N2O5
Molecular Weight552.55 g/mol
Exact Mass552.19
IUPAC Namebenzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
InChIInChI=1S/C30H27F3N2O5/c1-39-18-29(31)14-25(28(38)40-16-19-7-3-2-4-8-19)35(17-29)26(36)15-34-27(37)20-11-12-24-22(13-20)21-9-5-6-10-23(21)30(24,32)33/h2-13,25H,14-18H2,1H3,(H,34,37)/t25-,29+/m0/s1
InChIKeyZEBAAIVVYHVYJB-ABYGYWHVSA-N
XLogP4.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
CID 170293366
benzyl (4R)-4-fluoro-4-(methoxymethyl)-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylate
CID 170298976
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 169199415
(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
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate
CID 170296825
N-[2-[(2S,4R)-4-[(dimethylamino)methyl]-2-(hydrazinecarbonyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-9,9-difluorofluorene-3-carboxamide
CID 170298376
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 170299427
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
9,9-difluoro-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 170299334

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate (CID 170292614) is benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate is COC[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)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is ZEBAAIVVYHVYJB-ABYGYWHVSA-N. The full InChI is InChI=1S/C30H27F3N2O5/c1-39-18-29(31)14-25(28(38)40-16-19-7-3-2-4-8-19)35(17-29)26(36)15-34-27(37)20-11-12-24-22(13-20)21-9-5-6-10-23(21)30(24,32)33/h2-13,25H,14-18H2,1H3,(H,34,37)/t25-,29+/m0/s1.
What are the key properties of benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 552.55 g/mol, XLogP of 4.24, 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-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 170292614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).