ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate

C11H19F2NO2 — CID 76674567

IUPACethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate
SMILESCCOC(=O)C(F)(F)CNC1CCC(C)C1
InChIInChI=1S/C11H19F2NO2/c1-3-16-10(15)11(12,13)7-14-9-5-4-8(2)6-9/h8-9,14H,3-7H2,1-2H3
InChIKeyPFXBPVYSCXGZAB-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.96
Rot. Bonds5

About ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate

ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate (PubChem CID 76674567) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate
PubChem CID76674567
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Nameethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate
SMILESCCOC(=O)C(F)(F)CNC1CCC(C)C1
InChIInChI=1S/C11H19F2NO2/c1-3-16-10(15)11(12,13)7-14-9-5-4-8(2)6-9/h8-9,14H,3-7H2,1-2H3
InChIKeyPFXBPVYSCXGZAB-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate (CID 76674567) is ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate is CCOC(=O)C(F)(F)CNC1CCC(C)C1.
What is the InChIKey of ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate?
The InChIKey is PFXBPVYSCXGZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-3-16-10(15)11(12,13)7-14-9-5-4-8(2)6-9/h8-9,14H,3-7H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate?
ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate has a molecular weight of 235.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[(3-methylcyclopentyl)amino]propanoate is sourced from PubChem (CID 76674567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).