tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate

C17H21F2N3O2 — CID 67091046

IUPACtert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C17H21F2N3O2/c1-17(2,3)24-16(23)22-6-4-5-12(22)10-21-15-13(18)7-11(9-20)8-14(15)19/h7-8,12,21H,4-6,10H2,1-3H3/t12-/m0/s1
InChIKeyNCCRURABKZNHCD-LBPRGKRZSA-N
MW337.37 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 67091046) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID67091046
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Nametert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C17H21F2N3O2/c1-17(2,3)24-16(23)22-6-4-5-12(22)10-21-15-13(18)7-11(9-20)8-14(15)19/h7-8,12,21H,4-6,10H2,1-3H3/t12-/m0/s1
InChIKeyNCCRURABKZNHCD-LBPRGKRZSA-N
XLogP3.65
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate
CID 67090563
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 157127784
tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate
CID 106639023
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172699
tert-butyl (2S)-2-[[2-(4-cyanophenoxy)-4-phenylanilino]methyl]pyrrolidine-1-carboxylate
CID 58496530

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate (CID 67091046) is tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(F)cc(C#N)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is NCCRURABKZNHCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-17(2,3)24-16(23)22-6-4-5-12(22)10-21-15-13(18)7-11(9-20)8-14(15)19/h7-8,12,21H,4-6,10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67091046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).