tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate

C12H20F2N2O3 — CID 178127071

IUPACtert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC1N(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C12H20F2N2O3/c1-7(15-10(18)19-11(3,4)5)9(17)16-6-12(13,14)8(16)2/h7-8H,6H2,1-5H3,(H,15,18)/t7-,8?/m1/s1
InChIKeyNIFYFCCKWAROQY-GVHYBUMESA-N
MW278.30 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 178127071) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID178127071
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Nametert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC1N(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C12H20F2N2O3/c1-7(15-10(18)19-11(3,4)5)9(17)16-6-12(13,14)8(16)2/h7-8H,6H2,1-5H3,(H,15,18)/t7-,8?/m1/s1
InChIKeyNIFYFCCKWAROQY-GVHYBUMESA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178127720
tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178127817
tert-butyl N-[(2R)-1-[(2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178126916
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
CID 175191269
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] 2,3,6,6-tetramethylbicyclo[3.1.1]heptane-2-carboxylate
CID 178032551
tert-butyl N-[1-oxo-1-[2-(2-oxoethyl)pyrrolidin-1-yl]propan-2-yl]carbamate
CID 164676087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 178127071) is tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate is CC1N(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is NIFYFCCKWAROQY-GVHYBUMESA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-7(15-10(18)19-11(3,4)5)9(17)16-6-12(13,14)8(16)2/h7-8H,6H2,1-5H3,(H,15,18)/t7-,8?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 278.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178127071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).