benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate

C14H18F2N2O4S — CID 171651383

IUPACbenzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate
SMILESCC1(NS(C)(=O)=O)CN(C(=O)OCc2ccccc2)CC1(F)F
InChIInChI=1S/C14H18F2N2O4S/c1-13(17-23(2,20)21)9-18(10-14(13,15)16)12(19)22-8-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3
InChIKeyWWJKFALUFUYKHN-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.58
Rot. Bonds4

About benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate

benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate (PubChem CID 171651383) has the molecular formula C14H18F2N2O4S and a molecular weight of 348.37 g/mol. Its IUPAC name is benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate
PubChem CID171651383
Molecular FormulaC14H18F2N2O4S
Molecular Weight348.37 g/mol
Exact Mass348.10
IUPAC Namebenzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate
SMILESCC1(NS(C)(=O)=O)CN(C(=O)OCc2ccccc2)CC1(F)F
InChIInChI=1S/C14H18F2N2O4S/c1-13(17-23(2,20)21)9-18(10-14(13,15)16)12(19)22-8-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3
InChIKeyWWJKFALUFUYKHN-UHFFFAOYSA-N
XLogP1.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 71304130
benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate
CID 10756208
benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate
CID 139343837
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
CID 167741929
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate (CID 171651383) is benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate is CC1(NS(C)(=O)=O)CN(C(=O)OCc2ccccc2)CC1(F)F.
What is the InChIKey of benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is WWJKFALUFUYKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O4S/c1-13(17-23(2,20)21)9-18(10-14(13,15)16)12(19)22-8-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3.
What are the key properties of benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate?
benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 171651383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).