3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid

C11H18F2N2O4 — CID 114128571

IUPAC3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)NCCOCC(F)F)C1CC1
InChIInChI=1S/C11H18F2N2O4/c12-9(13)6-19-4-3-14-11(18)15-8(5-10(16)17)7-1-2-7/h7-9H,1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyZFRHINFQDNEPRO-UHFFFAOYSA-N
MW280.27 g/mol
LogP0.82
Rot. Bonds9

About 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid

3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 114128571) has the molecular formula C11H18F2N2O4 and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid
PubChem CID114128571
Molecular FormulaC11H18F2N2O4
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)NCCOCC(F)F)C1CC1
InChIInChI=1S/C11H18F2N2O4/c12-9(13)6-19-4-3-14-11(18)15-8(5-10(16)17)7-1-2-7/h7-9H,1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyZFRHINFQDNEPRO-UHFFFAOYSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
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

3-cyclopropyl-3-(2-cyclopropylethylcarbamoylamino)propanoic acid
CID 82003378
4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128588
2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128613
1-[2-(2,2-difluoroethoxy)ethyl]-3-propylurea
CID 103082293
2-[2-(1-cyclopropylethylcarbamoylamino)ethoxy]acetic acid
CID 79463822
3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid
CID 82002423
3-cyclopropyl-3-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]propanoic acid
CID 102907220
1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
CID 103082291
3-cyclopropyl-3-[(2-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 82002968
5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 103090704
3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-cyclopropylpropanoic acid
CID 114154454
2-cyclopropyl-2-(2-ethoxyethylcarbamoylamino)acetic acid
CID 62711213

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid (CID 114128571) is 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid is O=C(O)CC(NC(=O)NCCOCC(F)F)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is ZFRHINFQDNEPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O4/c12-9(13)6-19-4-3-14-11(18)15-8(5-10(16)17)7-1-2-7/h7-9H,1-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid?
3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 280.27 g/mol, XLogP of 0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 114128571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).