3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid

C15H17F2NO5 — CID 167776520

IUPAC3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NC1(c2ccc(OC(F)F)cc2)CCOCC1
InChIInChI=1S/C15H17F2NO5/c16-14(17)23-11-3-1-10(2-4-11)15(5-7-22-8-6-15)18-12(19)9-13(20)21/h1-4,14H,5-9H2,(H,18,19)(H,20,21)
InChIKeyMOQZYWFGTZKYGT-UHFFFAOYSA-N
MW329.30 g/mol
LogP1.88
Rot. Bonds6

About 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid

3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid (PubChem CID 167776520) has the molecular formula C15H17F2NO5 and a molecular weight of 329.30 g/mol. Its IUPAC name is 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid
PubChem CID167776520
Molecular FormulaC15H17F2NO5
Molecular Weight329.30 g/mol
Exact Mass329.11
IUPAC Name3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NC1(c2ccc(OC(F)F)cc2)CCOCC1
InChIInChI=1S/C15H17F2NO5/c16-14(17)23-11-3-1-10(2-4-11)15(5-7-22-8-6-15)18-12(19)9-13(20)21/h1-4,14H,5-9H2,(H,18,19)(H,20,21)
InChIKeyMOQZYWFGTZKYGT-UHFFFAOYSA-N
XLogP1.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid (CID 167776520) is 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)NC1(c2ccc(OC(F)F)cc2)CCOCC1.
What is the InChIKey of 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is MOQZYWFGTZKYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO5/c16-14(17)23-11-3-1-10(2-4-11)15(5-7-22-8-6-15)18-12(19)9-13(20)21/h1-4,14H,5-9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid?
3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 329.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 167776520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).