tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate

C15H27F2NO3 — CID 58044402

IUPACtert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COC(F)(F)C(C)(C)C
InChIInChI=1S/C15H27F2NO3/c1-13(2,3)15(16,17)20-10-11-8-7-9-18(11)12(19)21-14(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyJBUYKSJTOVYBJN-NSHDSACASA-N
MW307.38 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 58044402) has the molecular formula C15H27F2NO3 and a molecular weight of 307.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID58044402
Molecular FormulaC15H27F2NO3
Molecular Weight307.38 g/mol
Exact Mass307.20
IUPAC Nametert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COC(F)(F)C(C)(C)C
InChIInChI=1S/C15H27F2NO3/c1-13(2,3)15(16,17)20-10-11-8-7-9-18(11)12(19)21-14(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyJBUYKSJTOVYBJN-NSHDSACASA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22001352
Tert-butyl 3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10705015
tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20648576
Tert-butyl 4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 56973583
tert-butyl (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 58483823
tert-butyl (2S,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67092752
1-tert-Butyl 2-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
CID 118865518
(S)-1-tert-Butyl 2-ethyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
5-[1,1-Difluoro-3-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-1,3-oxazolidin-2-one
CID 101432697
1-(Tert-butyl) 2-(4,4,4-trifluorobutyl) pyrrolidine-1,2-dicarboxylate
CID 168301543
tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11594503
tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 20648572

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate (CID 58044402) is tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COC(F)(F)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JBUYKSJTOVYBJN-NSHDSACASA-N. The full InChI is InChI=1S/C15H27F2NO3/c1-13(2,3)15(16,17)20-10-11-8-7-9-18(11)12(19)21-14(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58044402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).