[[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate

C9H11F3N2O2 — CID 68831289

IUPAC[[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate
SMILESN#CC(OC(=O)C(F)(F)F)[C@H]1CC[C@@H](N)C1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)8(15)16-7(4-13)5-1-2-6(14)3-5/h5-7H,1-3,14H2/t5-,6+,7?/m0/s1
InChIKeyZROSDBXAMQULNB-GFCOJPQKSA-N
MW236.19 g/mol
LogP1.11
Rot. Bonds2

About [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate

[[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate (PubChem CID 68831289) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate
PubChem CID68831289
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name[[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate
SMILESN#CC(OC(=O)C(F)(F)F)[C@H]1CC[C@@H](N)C1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)8(15)16-7(4-13)5-1-2-6(14)3-5/h5-7H,1-3,14H2/t5-,6+,7?/m0/s1
InChIKeyZROSDBXAMQULNB-GFCOJPQKSA-N
XLogP1.11
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate (CID 68831289) is [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate is N#CC(OC(=O)C(F)(F)F)[C@H]1CC[C@@H](N)C1.
What is the InChIKey of [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate?
The InChIKey is ZROSDBXAMQULNB-GFCOJPQKSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c10-9(11,12)8(15)16-7(4-13)5-1-2-6(14)3-5/h5-7H,1-3,14H2/t5-,6+,7?/m0/s1.
What are the key properties of [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate?
[[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate has a molecular weight of 236.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,3R)-3-aminocyclopentyl]-cyanomethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68831289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).