1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid

C11H18F2N2O4 — CID 114128583

IUPAC1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCCOCC(F)F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H18F2N2O4/c12-8(13)6-19-5-4-14-10(18)15-7-11(9(16)17)2-1-3-11/h8H,1-7H2,(H,16,17)(H2,14,15,18)
InChIKeyHSSOURFPAXVQIN-UHFFFAOYSA-N
MW280.27 g/mol
LogP0.82
Rot. Bonds8

About 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 114128583) has the molecular formula C11H18F2N2O4 and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID114128583
Molecular FormulaC11H18F2N2O4
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCCOCC(F)F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H18F2N2O4/c12-8(13)6-19-5-4-14-10(18)15-7-11(9(16)17)2-1-3-11/h8H,1-7H2,(H,16,17)(H2,14,15,18)
InChIKeyHSSOURFPAXVQIN-UHFFFAOYSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 55261667
3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 63832827
2-[[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid
CID 65226522
2-[[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]methyl]pentanoic acid
CID 65226523
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]cyclobutyl]acetic acid
CID 79851393
4-Methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]pentanoic acid
CID 80118550
2-[1-[[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81155966
1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162843
2-Methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid
CID 81949244
4-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81983404
4,4-Dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81989389
4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 82014762

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 114128583) is 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid is O=C(NCCOCC(F)F)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is HSSOURFPAXVQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O4/c12-8(13)6-19-5-4-14-10(18)15-7-11(9(16)17)2-1-3-11/h8H,1-7H2,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2-difluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114128583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).