tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate

C10H17F3N2O2 — CID 82381493

IUPACtert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)C1C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-6(14)7(15)10(11,12)13/h6-7H,4-5,14H2,1-3H3
InChIKeyWKXKYZFMJJSKDZ-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.89
Rot. Bonds

About tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 82381493) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID82381493
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Nametert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)C1C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-6(14)7(15)10(11,12)13/h6-7H,4-5,14H2,1-3H3
InChIKeyWKXKYZFMJJSKDZ-UHFFFAOYSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl 3-amino-2-cyclobutylpyrrolidine-1-carboxylate
CID 84800571
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)piperidine-2-carboxylic acid
CID 102567569
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756
tert-butyl 4-amino-2-cyclopropylpiperidine-1-carboxylate
CID 84800567
tert-butyl (2S)-3-amino-2-(2-methylsulfanylethyl)pyrrolidine-1-carboxylate
CID 82380097
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 165438949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 82381493) is tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)C1C(F)(F)F.
What is the InChIKey of tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is WKXKYZFMJJSKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-6(14)7(15)10(11,12)13/h6-7H,4-5,14H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 82381493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).