(1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C22H32NO7+ — CID 168744026

IUPAC(1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C[NH+]2CCOCC2)CCCC1
InChIInChI=1S/C22H31NO7/c1-2-22(5-3-4-6-22)30-21(26)17-14-11-13-16(17)20(25)29-19(13)18(14)28-15(24)12-23-7-9-27-10-8-23/h13-14,16-19H,2-12H2,1H3/p+1
InChIKeySWYLGCMDDZSHAS-UHFFFAOYSA-O
MW422.50 g/mol
LogP-0.11
Rot. Bonds6

About (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 168744026) has the molecular formula C22H32NO7+ and a molecular weight of 422.50 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID168744026
Molecular FormulaC22H32NO7+
Molecular Weight422.50 g/mol
Exact Mass422.22
IUPAC Name(1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C[NH+]2CCOCC2)CCCC1
InChIInChI=1S/C22H31NO7/c1-2-22(5-3-4-6-22)30-21(26)17-14-11-13-16(17)20(25)29-19(13)18(14)28-15(24)12-23-7-9-27-10-8-23/h13-14,16-19H,2-12H2,1H3/p+1
InChIKeySWYLGCMDDZSHAS-UHFFFAOYSA-O
XLogP-0.11
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 168744026) is (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C[NH+]2CCOCC2)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is SWYLGCMDDZSHAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31NO7/c1-2-22(5-3-4-6-22)30-21(26)17-14-11-13-16(17)20(25)29-19(13)18(14)28-15(24)12-23-7-9-27-10-8-23/h13-14,16-19H,2-12H2,1H3/p+1.
What are the key properties of (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 422.50 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 168744026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).