tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate

C11H19F3N2O3 — CID 175670752

IUPACtert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1C[C@@H](OC(F)(F)F)CN1
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)19-9(17)16-5-7-4-8(6-15-7)18-11(12,13)14/h7-8,15H,4-6H2,1-3H3,(H,16,17)/t7-,8+/m0/s1
InChIKeyMJZFKCSCGYCMOF-JGVFFNPUSA-N
MW284.28 g/mol
LogP1.78
Rot. Bonds3

About tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 175670752) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate
PubChem CID175670752
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Nametert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1C[C@@H](OC(F)(F)F)CN1
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)19-9(17)16-5-7-4-8(6-15-7)18-11(12,13)14/h7-8,15H,4-6H2,1-3H3,(H,16,17)/t7-,8+/m0/s1
InChIKeyMJZFKCSCGYCMOF-JGVFFNPUSA-N
XLogP1.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(2S,4R)-4-ethoxypyrrolidin-2-yl]methyl]carbamate
CID 165444188
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[[(2R,4R)-4-methoxypiperidin-2-yl]methyl]carbamate
CID 97184307
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[(3S,6S)-6-propylpiperidin-3-yl]methyl]carbamate
CID 99991642
2-[(2R,4S)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]acetic acid
CID 69186735
N-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 143638651
tert-butyl N-[[(3S,4S)-4-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125424383
tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634256
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-2-yl]propanoic acid
CID 167343907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate (CID 175670752) is tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](OC(F)(F)F)CN1.
What is the InChIKey of tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is MJZFKCSCGYCMOF-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-10(2,3)19-9(17)16-5-7-4-8(6-15-7)18-11(12,13)14/h7-8,15H,4-6H2,1-3H3,(H,16,17)/t7-,8+/m0/s1.
What are the key properties of tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 284.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 175670752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).