tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate

C13H23F3N2O2 — CID 71861813

IUPACtert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(CCC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)20-11(19)17(4)10-5-7-18(9-10)8-6-13(14,15)16/h10H,5-9H2,1-4H3
InChIKeyUVYCPHYYJKMEAN-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate

tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate (PubChem CID 71861813) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
PubChem CID71861813
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Nametert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(CCC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)20-11(19)17(4)10-5-7-18(9-10)8-6-13(14,15)16/h10H,5-9H2,1-4H3
InChIKeyUVYCPHYYJKMEAN-UHFFFAOYSA-N
XLogP2.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-(+)-1-Boc-3-aminopyrrolidine
CID 854070
tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
CID 854071
1-Boc-3-aminopyrrolidine
CID 2756370
1,1-Dimethylethyl (3S,4R)-3-amino-4-fluoro-1-pyrrolidinecarboxylate
CID 45489886
tert-Butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
rac-tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate
CID 20677776
(3S,4S)-rel-tert-Butyl 3,4-diaminopyrrolidine-1-carboxylate
CID 24828702
1-[(Tert-butoxy)carbonyl]-3-isocyanopyrrolidine
CID 44828534
(3R,4R)-tert-Butyl 3,4-diaminopyrrolidine-1-carboxylate
CID 45089572
tert-butyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 45489881
1,1-Dimethylethyl (3R,4S)-3-amino-4-fluoro-1-pyrrolidinecarboxylate
CID 51071983
tert-Butyl 3-amino-4-fluoropyrrolidine-1-carboxylate
CID 53394780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate (CID 71861813) is tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate is CN(C(=O)OC(C)(C)C)C1CCN(CCC(F)(F)F)C1.
What is the InChIKey of tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate?
The InChIKey is UVYCPHYYJKMEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-12(2,3)20-11(19)17(4)10-5-7-18(9-10)8-6-13(14,15)16/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate has a molecular weight of 296.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71861813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).