2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C15H25NO3 — CID 114459612

IUPAC2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESCCOC(Cn1cc2c(c1)C(O)CCCC2)OCC
InChIInChI=1S/C15H25NO3/c1-3-18-15(19-4-2)11-16-9-12-7-5-6-8-14(17)13(12)10-16/h9-10,14-15,17H,3-8,11H2,1-2H3
InChIKeyIZHPFVVFMPTBLF-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.65
Rot. Bonds6

About 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 114459612) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID114459612
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESCCOC(Cn1cc2c(c1)C(O)CCCC2)OCC
InChIInChI=1S/C15H25NO3/c1-3-18-15(19-4-2)11-16-9-12-7-5-6-8-14(17)13(12)10-16/h9-10,14-15,17H,3-8,11H2,1-2H3
InChIKeyIZHPFVVFMPTBLF-UHFFFAOYSA-N
XLogP2.65
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.65
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 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 114459612) is 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is CCOC(Cn1cc2c(c1)C(O)CCCC2)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is IZHPFVVFMPTBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-3-18-15(19-4-2)11-16-9-12-7-5-6-8-14(17)13(12)10-16/h9-10,14-15,17H,3-8,11H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 267.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 114459612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).