tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane

C11H22F2N2O2 — CID 144626869

IUPACtert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(N)C(F)(F)C1
InChIInChI=1S/C9H16F2N2O2.C2H6/c1-8(2,3)15-7(14)13-4-6(12)9(10,11)5-13;1-2/h6H,4-5,12H2,1-3H3;1-2H3
InChIKeyVBQDLELHXFTRCE-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.23
Rot. Bonds

About tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane

tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane (PubChem CID 144626869) has the molecular formula C11H22F2N2O2 and a molecular weight of 252.30 g/mol. Its IUPAC name is tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
PubChem CID144626869
Molecular FormulaC11H22F2N2O2
Molecular Weight252.30 g/mol
Exact Mass252.16
IUPAC Nametert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(N)C(F)(F)C1
InChIInChI=1S/C9H16F2N2O2.C2H6/c1-8(2,3)15-7(14)13-4-6(12)9(10,11)5-13;1-2/h6H,4-5,12H2,1-3H3;1-2H3
InChIKeyVBQDLELHXFTRCE-UHFFFAOYSA-N
XLogP2.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-amino-3-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 53417996
(3R,4R)-4-amino-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175374024
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
tert-butyl 4-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 82380941
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
CID 99770779
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl (5R)-5-amino-7,7-difluoro-2-azaspiro[3.4]octane-2-carboxylate
CID 170898194
tert-butyl (3R,4S)-3-amino-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane (CID 144626869) is tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC(N)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane?
The InChIKey is VBQDLELHXFTRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2.C2H6/c1-8(2,3)15-7(14)13-4-6(12)9(10,11)5-13;1-2/h6H,4-5,12H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane?
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane has a molecular weight of 252.30 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144626869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).