4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid

C11H19NO5 — CID 67548493

IUPAC4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCOC1CN(C(=O)O)CCC1(OC)OC
InChIInChI=1S/C11H19NO5/c1-4-7-17-9-8-12(10(13)14)6-5-11(9,15-2)16-3/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyUWFJJRNULYHHLV-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.93
Rot. Bonds5

About 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid

4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid (PubChem CID 67548493) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid
PubChem CID67548493
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCOC1CN(C(=O)O)CCC1(OC)OC
InChIInChI=1S/C11H19NO5/c1-4-7-17-9-8-12(10(13)14)6-5-11(9,15-2)16-3/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyUWFJJRNULYHHLV-UHFFFAOYSA-N
XLogP0.93
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid?
The IUPAC name of 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid (CID 67548493) is 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid?
The canonical SMILES for 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid is C=CCOC1CN(C(=O)O)CCC1(OC)OC.
What is the InChIKey of 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid?
The InChIKey is UWFJJRNULYHHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-7-17-9-8-12(10(13)14)6-5-11(9,15-2)16-3/h4,9H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid?
4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid has a molecular weight of 245.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-3-prop-2-enoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67548493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).