tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate

C13H24F2N2O2 — CID 107242462

IUPACtert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(NCC1CCN(C(=O)OC(C)(C)C)C1)C(F)F
InChIInChI=1S/C13H24F2N2O2/c1-9(11(14)15)16-7-10-5-6-17(8-10)12(18)19-13(2,3)4/h9-11,16H,5-8H2,1-4H3
InChIKeyVFTFZBMOBWIRPZ-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 107242462) has the molecular formula C13H24F2N2O2 and a molecular weight of 278.34 g/mol. Its IUPAC name is tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID107242462
Molecular FormulaC13H24F2N2O2
Molecular Weight278.34 g/mol
Exact Mass278.18
IUPAC Nametert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(NCC1CCN(C(=O)OC(C)(C)C)C1)C(F)F
InChIInChI=1S/C13H24F2N2O2/c1-9(11(14)15)16-7-10-5-6-17(8-10)12(18)19-13(2,3)4/h9-11,16H,5-8H2,1-4H3
InChIKeyVFTFZBMOBWIRPZ-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
tert-butyl 3-[(5-methylhexan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104538164
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 96552151
tert-butyl (3R)-3-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 122487536
tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538101
tert-butyl 4-(1,1-difluoropropan-2-ylamino)piperidine-1-carboxylate
CID 107241659
tert-butyl 3-[(1-aminopropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246551
tert-butyl 4-[2-(1,1-difluoropropan-2-ylamino)ethoxy]piperidine-1-carboxylate
CID 107252356
tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104530945
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175747
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate (CID 107242462) is tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate is CC(NCC1CCN(C(=O)OC(C)(C)C)C1)C(F)F.
What is the InChIKey of tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is VFTFZBMOBWIRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O2/c1-9(11(14)15)16-7-10-5-6-17(8-10)12(18)19-13(2,3)4/h9-11,16H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 278.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107242462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).