trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate

C7H11F2NO2 — CID 42640503

IUPACtrans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(F)(F)[C@H]1N
InChIInChI=1S/C7H11F2NO2/c1-12-6(11)4-2-3-7(8,9)5(4)10/h4-5H,2-3,10H2,1H3/t4-,5-/m0/s1
InChIKeyJNQCXERDANLFKN-WHFBIAKZSA-N
MW179.17 g/mol
LogP0.53
Rot. Bonds1

About trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate

trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate (PubChem CID 42640503) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate
PubChem CID42640503
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Nametrans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(F)(F)[C@H]1N
InChIInChI=1S/C7H11F2NO2/c1-12-6(11)4-2-3-7(8,9)5(4)10/h4-5H,2-3,10H2,1H3/t4-,5-/m0/s1
InChIKeyJNQCXERDANLFKN-WHFBIAKZSA-N
XLogP0.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate (CID 42640503) is trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate is COC(=O)[C@H]1CCC(F)(F)[C@H]1N.
What is the InChIKey of trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate?
The InChIKey is JNQCXERDANLFKN-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-12-6(11)4-2-3-7(8,9)5(4)10/h4-5H,2-3,10H2,1H3/t4-,5-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate?
trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate is sourced from PubChem (CID 42640503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).