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

C9H14F2N2O3 — CID 115446992

IUPAC1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC(F)F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C9H14F2N2O3/c10-6(11)4-12-8(16)13-5-9(7(14)15)2-1-3-9/h6H,1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyYIKVRZWXKDLEPA-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.81
Rot. Bonds5

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

1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446992) has the molecular formula C9H14F2N2O3 and a molecular weight of 236.22 g/mol. Its IUPAC name is 1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID115446992
Molecular FormulaC9H14F2N2O3
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC(F)F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C9H14F2N2O3/c10-6(11)4-12-8(16)13-5-9(7(14)15)2-1-3-9/h6H,1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyYIKVRZWXKDLEPA-UHFFFAOYSA-N
XLogP0.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311432
1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113327941
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-[[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434048
1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113490762
1-(aminomethyl)-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide
CID 115406460
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[[2-(methanesulfonamido)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311330
1-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106038890
1-[(4-propan-2-yloxybutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 106004382
1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446587
1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362342

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (CID 115446992) is 1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is O=C(NCC(F)F)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is YIKVRZWXKDLEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O3/c10-6(11)4-12-8(16)13-5-9(7(14)15)2-1-3-9/h6H,1-5H2,(H,14,15)(H2,12,13,16).
What are the key properties of 1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).