ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate

C13H23F2NO3 — CID 82005978

IUPACethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC1CCOCC(F)F
InChIInChI=1S/C13H23F2NO3/c1-3-19-12(17)13(16-2)7-4-5-10(13)6-8-18-9-11(14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyJCJXNVNSYVHPCQ-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.98
Rot. Bonds8

About ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate

ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 82005978) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID82005978
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nameethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC1CCOCC(F)F
InChIInChI=1S/C13H23F2NO3/c1-3-19-12(17)13(16-2)7-4-5-10(13)6-8-18-9-11(14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyJCJXNVNSYVHPCQ-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate (CID 82005978) is ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC)CCCC1CCOCC(F)F.
What is the InChIKey of ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is JCJXNVNSYVHPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-3-19-12(17)13(16-2)7-4-5-10(13)6-8-18-9-11(14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 279.33 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 82005978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).