tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid

C11H18F2N2O3 — CID 90218953

IUPACtert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(C(=O)NCC(F)F)CC1
InChIInChI=1S/C11H18F2N2O3/c1-10(2,3)15(9(17)18)11(4-5-11)8(16)14-6-7(12)13/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyAGLRDHGVGVOTDH-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.68
Rot. Bonds4

About tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid

tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid (PubChem CID 90218953) has the molecular formula C11H18F2N2O3 and a molecular weight of 264.27 g/mol. Its IUPAC name is tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid
PubChem CID90218953
Molecular FormulaC11H18F2N2O3
Molecular Weight264.27 g/mol
Exact Mass264.13
IUPAC Nametert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(C(=O)NCC(F)F)CC1
InChIInChI=1S/C11H18F2N2O3/c1-10(2,3)15(9(17)18)11(4-5-11)8(16)14-6-7(12)13/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyAGLRDHGVGVOTDH-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]carbamic acid
CID 86722573
Tert-butyl(1-((2,2,2-trifluoroethyl)carbamoyl)cyclopropyl)carbamate
CID 86722600
2-[2-[(2,2,2-Trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid
CID 87319478
tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 87869707
tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 87869836
[2,3,3-Trimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 87869838
tert-butyl-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 87869870
[2-Methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 90216497
[1-(2,2,2-Trifluoroethylcarbamoyl)cyclopropyl]carbamic acid
CID 90217978
[1-(2,2-Difluoroethylcarbamoyl)cyclopropyl]carbamic acid
CID 90218211
[1-(3,3,3-Trifluoropropylcarbamoyl)cyclopropyl]carbamic acid
CID 90218286
Tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid
CID 90218423

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid (CID 90218953) is tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(C(=O)NCC(F)F)CC1.
What is the InChIKey of tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid?
The InChIKey is AGLRDHGVGVOTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O3/c1-10(2,3)15(9(17)18)11(4-5-11)8(16)14-6-7(12)13/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid?
tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid has a molecular weight of 264.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid is sourced from PubChem (CID 90218953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).