3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid

C14H23F2NO4 — CID 103206148

IUPAC3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)CCOCC(F)F)C1
InChIInChI=1S/C14H23F2NO4/c1-10(7-14(19)20)11-3-2-5-17(8-11)13(18)4-6-21-9-12(15)16/h10-12H,2-9H2,1H3,(H,19,20)
InChIKeyVCBTXNFBZPXJOJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.01
Rot. Bonds8

About 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid

3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid (PubChem CID 103206148) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid
PubChem CID103206148
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)CCOCC(F)F)C1
InChIInChI=1S/C14H23F2NO4/c1-10(7-14(19)20)11-3-2-5-17(8-11)13(18)4-6-21-9-12(15)16/h10-12H,2-9H2,1H3,(H,19,20)
InChIKeyVCBTXNFBZPXJOJ-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid (CID 103206148) is 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(=O)CCOCC(F)F)C1.
What is the InChIKey of 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid?
The InChIKey is VCBTXNFBZPXJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-10(7-14(19)20)11-3-2-5-17(8-11)13(18)4-6-21-9-12(15)16/h10-12H,2-9H2,1H3,(H,19,20).
What are the key properties of 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid?
3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid has a molecular weight of 307.34 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 103206148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).