2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid

C16H26F2N2O3 — CID 166275972

IUPAC2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)NCC12CCCCC1C2(F)F)C(=O)O
InChIInChI=1S/C16H26F2N2O3/c1-3-14(4-2,12(21)22)9-19-13(23)20-10-15-8-6-5-7-11(15)16(15,17)18/h11H,3-10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyPQXFHVXWYRSFTA-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.00
Rot. Bonds7

About 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid

2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 166275972) has the molecular formula C16H26F2N2O3 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid
PubChem CID166275972
Molecular FormulaC16H26F2N2O3
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Name2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)NCC12CCCCC1C2(F)F)C(=O)O
InChIInChI=1S/C16H26F2N2O3/c1-3-14(4-2,12(21)22)9-19-13(23)20-10-15-8-6-5-7-11(15)16(15,17)18/h11H,3-10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyPQXFHVXWYRSFTA-UHFFFAOYSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid with MolForge

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Related Compounds

2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 107175829
2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid
CID 122128260
2-[[(1-aminocyclobutanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113308644
2-[[(2-cycloheptylacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115910343
2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308770
2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid
CID 138030502
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
2-[[(2,6-dioxopiperidin-3-yl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115431256
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 83112363
2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid
CID 115431075
2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid
CID 115431235
2,2-diethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-4-oxobutanoic acid
CID 115358209

Frequently Asked Questions

What is the IUPAC name of 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid (CID 166275972) is 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)NCC12CCCCC1C2(F)F)C(=O)O.
What is the InChIKey of 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is PQXFHVXWYRSFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O3/c1-3-14(4-2,12(21)22)9-19-13(23)20-10-15-8-6-5-7-11(15)16(15,17)18/h11H,3-10H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid?
2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 332.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 166275972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).