trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate

C8H13F2NO2 — CID 167195733

IUPACtrans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate
SMILESCN[C@]1(C(=O)OC)C[C@H]1CC(F)F
InChIInChI=1S/C8H13F2NO2/c1-11-8(7(12)13-2)4-5(8)3-6(9)10/h5-6,11H,3-4H2,1-2H3/t5-,8-/m1/s1
InChIKeyYRLQGQYIWIEZAR-SVGQVSJJSA-N
MW193.19 g/mol
LogP0.79
Rot. Bonds4

About trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate (PubChem CID 167195733) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate
PubChem CID167195733
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Nametrans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate
SMILESCN[C@]1(C(=O)OC)C[C@H]1CC(F)F
InChIInChI=1S/C8H13F2NO2/c1-11-8(7(12)13-2)4-5(8)3-6(9)10/h5-6,11H,3-4H2,1-2H3/t5-,8-/m1/s1
InChIKeyYRLQGQYIWIEZAR-SVGQVSJJSA-N
XLogP0.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-(methylamino)cyclopentane-1-carboxylate
CID 58765287
Methyl 4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
CID 146155874
methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate
CID 134833336
Methyl 1-[(4,4,4-trifluoro-2-oxobutyl)amino]cyclopentane-1-carboxylate
CID 17979755
Methyl 1-amino-2-(2,2-difluoroethyl)cyclopropane-1-carboxylate
CID 57445161
methyl (1R,2S)-1-amino-2-(2,2-difluoroethyl)cyclopropane-1-carboxylate
CID 57785577
Methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate
CID 88588175
Methyl 4,4-difluoro-1-(methylamino)cyclohexane-1-carboxylate
CID 89503025
rac-methyl (2R,4S)-4-(trifluoromethyl)piperidine-2-carboxylate
CID 99978532
Ethyl 2-(2,2-difluoropentyl)-1-(methylamino)cyclopropane-1-carboxylate
CID 123277160
2,2,2-Trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate
CID 123366762
methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate
CID 130341893

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate (CID 167195733) is trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate is CN[C@]1(C(=O)OC)C[C@H]1CC(F)F.
What is the InChIKey of trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate?
The InChIKey is YRLQGQYIWIEZAR-SVGQVSJJSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-11-8(7(12)13-2)4-5(8)3-6(9)10/h5-6,11H,3-4H2,1-2H3/t5-,8-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate has a molecular weight of 193.19 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 167195733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).