benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

C27H26F4N2O2S — CID 87830621

IUPACbenzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](S)C[C@H]1CN(Cc1cc(F)ccc1F)Cc1cc(F)ccc1F
InChIInChI=1S/C27H26F4N2O2S/c28-21-6-8-25(30)19(10-21)13-32(14-20-11-22(29)7-9-26(20)31)15-23-12-24(36)16-33(23)27(34)35-17-18-4-2-1-3-5-18/h1-11,23-24,36H,12-17H2/t23-,24+/m0/s1
InChIKeyPMZOOOKNLFNRHU-BJKOFHAPSA-N
MW518.58 g/mol
LogP5.95
Rot. Bonds8

About benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 87830621) has the molecular formula C27H26F4N2O2S and a molecular weight of 518.58 g/mol. Its IUPAC name is benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID87830621
Molecular FormulaC27H26F4N2O2S
Molecular Weight518.58 g/mol
Exact Mass518.17
IUPAC Namebenzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](S)C[C@H]1CN(Cc1cc(F)ccc1F)Cc1cc(F)ccc1F
InChIInChI=1S/C27H26F4N2O2S/c28-21-6-8-25(30)19(10-21)13-32(14-20-11-22(29)7-9-26(20)31)15-23-12-24(36)16-33(23)27(34)35-17-18-4-2-1-3-5-18/h1-11,23-24,36H,12-17H2/t23-,24+/m0/s1
InChIKeyPMZOOOKNLFNRHU-BJKOFHAPSA-N
XLogP5.95
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid
CID 86584843
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139981213
benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139834035
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 87831355
benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90697566
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 155674460
benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 159995896

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 87830621) is benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](S)C[C@H]1CN(Cc1cc(F)ccc1F)Cc1cc(F)ccc1F.
What is the InChIKey of benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is PMZOOOKNLFNRHU-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H26F4N2O2S/c28-21-6-8-25(30)19(10-21)13-32(14-20-11-22(29)7-9-26(20)31)15-23-12-24(36)16-33(23)27(34)35-17-18-4-2-1-3-5-18/h1-11,23-24,36H,12-17H2/t23-,24+/m0/s1.
What are the key properties of benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 518.58 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87830621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).