3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid

C9H14F2N2O3 — CID 82002706

IUPAC3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCC(F)F)C1CC1
InChIInChI=1S/C9H14F2N2O3/c10-7(11)4-12-9(16)13-6(3-8(14)15)5-1-2-5/h5-7H,1-4H2,(H,14,15)(H2,12,13,16)
InChIKeyCWXZYTIWQKYUBU-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.80
Rot. Bonds6

About 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid

3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid (PubChem CID 82002706) has the molecular formula C9H14F2N2O3 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid
PubChem CID82002706
Molecular FormulaC9H14F2N2O3
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCC(F)F)C1CC1
InChIInChI=1S/C9H14F2N2O3/c10-7(11)4-12-9(16)13-6(3-8(14)15)5-1-2-5/h5-7H,1-4H2,(H,14,15)(H2,12,13,16)
InChIKeyCWXZYTIWQKYUBU-UHFFFAOYSA-N
XLogP0.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid (CID 82002706) is 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid is O=C(O)CC(NC(=O)NCC(F)F)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid?
The InChIKey is CWXZYTIWQKYUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O3/c10-7(11)4-12-9(16)13-6(3-8(14)15)5-1-2-5/h5-7H,1-4H2,(H,14,15)(H2,12,13,16).
What are the key properties of 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid?
3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid has a molecular weight of 236.22 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(2,2-difluoroethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 82002706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).