2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate

C9H13F2NO3 — CID 157036782

IUPAC2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate
SMILESO=CNC1CCC(C(=O)OCC(F)F)C1
InChIInChI=1S/C9H13F2NO3/c10-8(11)4-15-9(14)6-1-2-7(3-6)12-5-13/h5-8H,1-4H2,(H,12,13)
InChIKeyKKKLNRMWTJGHPA-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.71
Rot. Bonds5

About 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate

2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate (PubChem CID 157036782) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate
PubChem CID157036782
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate
SMILESO=CNC1CCC(C(=O)OCC(F)F)C1
InChIInChI=1S/C9H13F2NO3/c10-8(11)4-15-9(14)6-1-2-7(3-6)12-5-13/h5-8H,1-4H2,(H,12,13)
InChIKeyKKKLNRMWTJGHPA-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate (CID 157036782) is 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate is O=CNC1CCC(C(=O)OCC(F)F)C1.
What is the InChIKey of 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate?
The InChIKey is KKKLNRMWTJGHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c10-8(11)4-15-9(14)6-1-2-7(3-6)12-5-13/h5-8H,1-4H2,(H,12,13).
What are the key properties of 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate?
2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate has a molecular weight of 221.20 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-formamidocyclopentane-1-carboxylate is sourced from PubChem (CID 157036782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).