4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid

C9H16F2N2O4 — CID 103160013

IUPAC4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)N(C)CC(F)F)CC(=O)O
InChIInChI=1S/C9H16F2N2O4/c1-13(5-7(10)11)9(16)12-4-6(17-2)3-8(14)15/h6-7H,3-5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyUFJOEQXQXUJEPS-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.38
Rot. Bonds7

About 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid

4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid (PubChem CID 103160013) has the molecular formula C9H16F2N2O4 and a molecular weight of 254.23 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid
PubChem CID103160013
Molecular FormulaC9H16F2N2O4
Molecular Weight254.23 g/mol
Exact Mass254.11
IUPAC Name4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)N(C)CC(F)F)CC(=O)O
InChIInChI=1S/C9H16F2N2O4/c1-13(5-7(10)11)9(16)12-4-6(17-2)3-8(14)15/h6-7H,3-5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyUFJOEQXQXUJEPS-UHFFFAOYSA-N
XLogP0.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]butanoic acid
CID 103158193
4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-3-methoxybutanoic acid
CID 103159424
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methoxybutanoic acid
CID 103158593
3-methoxy-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 103159562
3-methoxy-4-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
CID 103158829
3-methoxy-4-[[methyl(phenyl)carbamoyl]amino]butanoic acid
CID 103158245
3-methoxy-4-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 103158828
4-[bis(2-methoxyethyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158774
3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 103158614
3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 81069762
3-methoxy-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 103158759
3-methoxy-4-[[(4-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 103159199

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid (CID 103160013) is 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid is COC(CNC(=O)N(C)CC(F)F)CC(=O)O.
What is the InChIKey of 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid?
The InChIKey is UFJOEQXQXUJEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O4/c1-13(5-7(10)11)9(16)12-4-6(17-2)3-8(14)15/h6-7H,3-5H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid?
4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid has a molecular weight of 254.23 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103160013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).