tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C18H26F2N2O5S — CID 171548318

IUPACtert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NS(C)(=O)=O)C(F)(F)[C@H]1COCc1ccccc1
InChIInChI=1S/C18H26F2N2O5S/c1-17(2,3)27-16(23)22-10-14(21-28(4,24)25)18(19,20)15(22)12-26-11-13-8-6-5-7-9-13/h5-9,14-15,21H,10-12H2,1-4H3/t14-,15-/m1/s1
InChIKeyWKTNPPXSQGEDAW-HUUCEWRRSA-N
MW420.48 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 171548318) has the molecular formula C18H26F2N2O5S and a molecular weight of 420.48 g/mol. Its IUPAC name is tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID171548318
Molecular FormulaC18H26F2N2O5S
Molecular Weight420.48 g/mol
Exact Mass420.15
IUPAC Nametert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NS(C)(=O)=O)C(F)(F)[C@H]1COCc1ccccc1
InChIInChI=1S/C18H26F2N2O5S/c1-17(2,3)27-16(23)22-10-14(21-28(4,24)25)18(19,20)15(22)12-26-11-13-8-6-5-7-9-13/h5-9,14-15,21H,10-12H2,1-4H3/t14-,15-/m1/s1
InChIKeyWKTNPPXSQGEDAW-HUUCEWRRSA-N
XLogP2.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate
CID 171548078
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
1-O'-tert-butyl 2-O'-methyl (2'S,3R,5'R)-2-oxo-5'-(phenylmethoxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 101403103
tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 118366748
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 140904839
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 171548318) is tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NS(C)(=O)=O)C(F)(F)[C@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is WKTNPPXSQGEDAW-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26F2N2O5S/c1-17(2,3)27-16(23)22-10-14(21-28(4,24)25)18(19,20)15(22)12-26-11-13-8-6-5-7-9-13/h5-9,14-15,21H,10-12H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171548318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).