6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C14H21NO4 — CID 64569837

IUPAC6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOCC1CCN(C(=O)C2CC=CCC2C(=O)O)C1
InChIInChI=1S/C14H21NO4/c1-19-9-10-6-7-15(8-10)13(16)11-4-2-3-5-12(11)14(17)18/h2-3,10-12H,4-9H2,1H3,(H,17,18)
InChIKeyXLIOLVKKPOSOIQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.15
Rot. Bonds4

About 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 64569837) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID64569837
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOCC1CCN(C(=O)C2CC=CCC2C(=O)O)C1
InChIInChI=1S/C14H21NO4/c1-19-9-10-6-7-15(8-10)13(16)11-4-2-3-5-12(11)14(17)18/h2-3,10-12H,4-9H2,1H3,(H,17,18)
InChIKeyXLIOLVKKPOSOIQ-UHFFFAOYSA-N
XLogP1.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 64569837) is 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is COCC1CCN(C(=O)C2CC=CCC2C(=O)O)C1.
What is the InChIKey of 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XLIOLVKKPOSOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-19-9-10-6-7-15(8-10)13(16)11-4-2-3-5-12(11)14(17)18/h2-3,10-12H,4-9H2,1H3,(H,17,18).
What are the key properties of 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 64569837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).