(3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate

C10H11F2NO3 — CID 2342012

IUPAC(3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate
SMILES[NH3+][C@H](CC(=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)8(13)5-9(14)15/h1-4,8,10H,5,13H2,(H,14,15)/t8-/m1/s1
InChIKeyUABOSAZLODRFLV-MRVPVSSYSA-N
MW231.20 g/mol
LogP-0.29
Rot. Bonds5

About (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate

(3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate (PubChem CID 2342012) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Name(3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate
PubChem CID2342012
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate
SMILES[NH3+][C@H](CC(=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)8(13)5-9(14)15/h1-4,8,10H,5,13H2,(H,14,15)/t8-/m1/s1
InChIKeyUABOSAZLODRFLV-MRVPVSSYSA-N
XLogP-0.29
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate?
The IUPAC name of (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate (CID 2342012) is (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate.
What is the SMILES notation for (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate?
The canonical SMILES for (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate is [NH3+][C@H](CC(=O)[O-])c1ccc(OC(F)F)cc1.
What is the InChIKey of (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate?
The InChIKey is UABOSAZLODRFLV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)8(13)5-9(14)15/h1-4,8,10H,5,13H2,(H,14,15)/t8-/m1/s1.
What are the key properties of (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate?
(3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate has a molecular weight of 231.20 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azaniumyl-3-[4-(difluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 2342012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).