1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid

C14H23F2NO4 — CID 103205971

IUPAC1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C14H23F2NO4/c1-2-4-14(13(19)20)5-7-17(8-6-14)12(18)3-9-21-10-11(15)16/h11H,2-10H2,1H3,(H,19,20)
InChIKeyPYNMFSKQJXKHHR-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.15
Rot. Bonds8

About 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid

1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 103205971) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID103205971
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C14H23F2NO4/c1-2-4-14(13(19)20)5-7-17(8-6-14)12(18)3-9-21-10-11(15)16/h11H,2-10H2,1H3,(H,19,20)
InChIKeyPYNMFSKQJXKHHR-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid (CID 103205971) is 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)CCOCC(F)F)CC1.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is PYNMFSKQJXKHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-2-4-14(13(19)20)5-7-17(8-6-14)12(18)3-9-21-10-11(15)16/h11H,2-10H2,1H3,(H,19,20).
What are the key properties of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid?
1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 103205971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).