3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid

C10H17F2NO5 — CID 87440729

IUPAC3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid
SMILESCOC1(OC)CCN(C(=O)O)CC1OCC(F)F
InChIInChI=1S/C10H17F2NO5/c1-16-10(17-2)3-4-13(9(14)15)5-7(10)18-6-8(11)12/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyJNQJVSDMRZQRMQ-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.01
Rot. Bonds5

About 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid

3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid (PubChem CID 87440729) has the molecular formula C10H17F2NO5 and a molecular weight of 269.24 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid
PubChem CID87440729
Molecular FormulaC10H17F2NO5
Molecular Weight269.24 g/mol
Exact Mass269.11
IUPAC Name3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid
SMILESCOC1(OC)CCN(C(=O)O)CC1OCC(F)F
InChIInChI=1S/C10H17F2NO5/c1-16-10(17-2)3-4-13(9(14)15)5-7(10)18-6-8(11)12/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyJNQJVSDMRZQRMQ-UHFFFAOYSA-N
XLogP1.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid (CID 87440729) is 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid is COC1(OC)CCN(C(=O)O)CC1OCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid?
The InChIKey is JNQJVSDMRZQRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO5/c1-16-10(17-2)3-4-13(9(14)15)5-7(10)18-6-8(11)12/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid?
3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid has a molecular weight of 269.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87440729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).