benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate

C29H27FN2O5S — CID 169199334

IUPACbenzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)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)sc2ccccc23)C1
InChIInChI=1S/C29H27FN2O5S/c1-36-18-29(30)14-23(28(35)37-16-19-7-3-2-4-8-19)32(17-29)26(33)15-31-27(34)20-11-12-22-21-9-5-6-10-24(21)38-25(22)13-20/h2-13,23H,14-18H2,1H3,(H,31,34)/t23-,29+/m0/s1
InChIKeyAOUXOQZFOVFCQK-MUAVYFROSA-N
MW534.61 g/mol
LogP4.48
Rot. Bonds8

About benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate

benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 169199334) has the molecular formula C29H27FN2O5S and a molecular weight of 534.61 g/mol. Its IUPAC name is benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
PubChem CID169199334
Molecular FormulaC29H27FN2O5S
Molecular Weight534.61 g/mol
Exact Mass534.16
IUPAC Namebenzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)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)sc2ccccc23)C1
InChIInChI=1S/C29H27FN2O5S/c1-36-18-29(30)14-23(28(35)37-16-19-7-3-2-4-8-19)32(17-29)26(33)15-31-27(34)20-11-12-22-21-9-5-6-10-24(21)38-25(22)13-20/h2-13,23H,14-18H2,1H3,(H,31,34)/t23-,29+/m0/s1
InChIKeyAOUXOQZFOVFCQK-MUAVYFROSA-N
XLogP4.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 169198072
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
benzyl (4R)-4-fluoro-4-(methoxymethyl)-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylate
CID 170298976
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169198742
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 169199415
methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate
CID 170299187
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate
CID 169198889
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
benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
(2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 163225416
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate (CID 169199334) is benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-1-[2-(dibenzothiophene-3-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)c2ccc3c(c2)sc2ccccc23)C1.
What is the InChIKey of benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is AOUXOQZFOVFCQK-MUAVYFROSA-N. The full InChI is InChI=1S/C29H27FN2O5S/c1-36-18-29(30)14-23(28(35)37-16-19-7-3-2-4-8-19)32(17-29)26(33)15-31-27(34)20-11-12-22-21-9-5-6-10-24(21)38-25(22)13-20/h2-13,23H,14-18H2,1H3,(H,31,34)/t23-,29+/m0/s1.
What are the key properties of benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate?
benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169199334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).