tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate

C17H21F2NO4 — CID 66974052

IUPACtert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(21)20-7-6-12(10-20)8-11-4-5-13-14(9-11)23-17(18,19)22-13/h4-5,9,12H,6-8,10H2,1-3H3
InChIKeyIUSZMVQGNHORJL-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 66974052) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID66974052
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(21)20-7-6-12(10-20)8-11-4-5-13-14(9-11)23-17(18,19)22-13/h4-5,9,12H,6-8,10H2,1-3H3
InChIKeyIUSZMVQGNHORJL-UHFFFAOYSA-N
XLogP3.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidine-1-carboxylate
CID 147980397
tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 161346804
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 173128746
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
CID 158628843
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate (CID 66974052) is tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc3c(c2)OC(F)(F)O3)C1.
What is the InChIKey of tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is IUSZMVQGNHORJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-16(2,3)24-15(21)20-7-6-12(10-20)8-11-4-5-13-14(9-11)23-17(18,19)22-13/h4-5,9,12H,6-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66974052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).