methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate

C11H17F2NO3 — CID 22574797

IUPACmethyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CC(C)(F)F)CCCC1
InChIInChI=1S/C11H17F2NO3/c1-10(12,13)7-8(15)14-11(9(16)17-2)5-3-4-6-11/h3-7H2,1-2H3,(H,14,15)
InChIKeyNSOIRYRUQVAIES-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.63
Rot. Bonds4

About methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate

methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate (PubChem CID 22574797) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate
PubChem CID22574797
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Namemethyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CC(C)(F)F)CCCC1
InChIInChI=1S/C11H17F2NO3/c1-10(12,13)7-8(15)14-11(9(16)17-2)5-3-4-6-11/h3-7H2,1-2H3,(H,14,15)
InChIKeyNSOIRYRUQVAIES-UHFFFAOYSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate (CID 22574797) is methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)CC(C)(F)F)CCCC1.
What is the InChIKey of methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate?
The InChIKey is NSOIRYRUQVAIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-10(12,13)7-8(15)14-11(9(16)17-2)5-3-4-6-11/h3-7H2,1-2H3,(H,14,15).
What are the key properties of methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate?
methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate has a molecular weight of 249.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3-difluorobutanoylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 22574797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).