ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate

C17H25NO5 — CID 155283257

IUPACethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CC(C)(O)C(C)(OCOC)C2)c1
InChIInChI=1S/C17H25NO5/c1-5-22-15(19)13-7-6-8-14(9-13)18-10-16(2,20)17(3,11-18)23-12-21-4/h6-9,20H,5,10-12H2,1-4H3
InChIKeyNIXRRXOOIIDNNE-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.81
Rot. Bonds6

About ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate

ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate (PubChem CID 155283257) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate
PubChem CID155283257
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nameethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CC(C)(O)C(C)(OCOC)C2)c1
InChIInChI=1S/C17H25NO5/c1-5-22-15(19)13-7-6-8-14(9-13)18-10-16(2,20)17(3,11-18)23-12-21-4/h6-9,20H,5,10-12H2,1-4H3
InChIKeyNIXRRXOOIIDNNE-UHFFFAOYSA-N
XLogP1.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate (CID 155283257) is ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2CC(C)(O)C(C)(OCOC)C2)c1.
What is the InChIKey of ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate?
The InChIKey is NIXRRXOOIIDNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-22-15(19)13-7-6-8-14(9-13)18-10-16(2,20)17(3,11-18)23-12-21-4/h6-9,20H,5,10-12H2,1-4H3.
What are the key properties of ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate?
ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate has a molecular weight of 323.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-hydroxy-4-(methoxymethoxy)-3,4-dimethylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 155283257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).