cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid

C11H17F2NO4 — CID 114127107

IUPACcis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)NCCOCC(F)F)C1
InChIInChI=1S/C11H17F2NO4/c12-9(13)6-18-4-3-14-10(15)7-1-2-8(5-7)11(16)17/h7-9H,1-6H2,(H,14,15)(H,16,17)/t7-,8+/m1/s1
InChIKeyDYEMXZMEJVKQLM-SFYZADRCSA-N
MW265.26 g/mol
LogP0.89
Rot. Bonds7

About cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114127107) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114127107
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Namecis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)NCCOCC(F)F)C1
InChIInChI=1S/C11H17F2NO4/c12-9(13)6-18-4-3-14-10(15)7-1-2-8(5-7)11(16)17/h7-9H,1-6H2,(H,14,15)(H,16,17)/t7-,8+/m1/s1
InChIKeyDYEMXZMEJVKQLM-SFYZADRCSA-N
XLogP0.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid (CID 114127107) is cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](C(=O)NCCOCC(F)F)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is DYEMXZMEJVKQLM-SFYZADRCSA-N. The full InChI is InChI=1S/C11H17F2NO4/c12-9(13)6-18-4-3-14-10(15)7-1-2-8(5-7)11(16)17/h7-9H,1-6H2,(H,14,15)(H,16,17)/t7-,8+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114127107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).