(3,3-dimethoxypyrrolidin-1-yl) benzoate

C13H17NO4 — CID 163774543

IUPAC(3,3-dimethoxypyrrolidin-1-yl) benzoate
SMILESCOC1(OC)CCN(OC(=O)c2ccccc2)C1
InChIInChI=1S/C13H17NO4/c1-16-13(17-2)8-9-14(10-13)18-12(15)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyMJGRKFMGIBDBCL-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.45
Rot. Bonds4

About (3,3-dimethoxypyrrolidin-1-yl) benzoate

(3,3-dimethoxypyrrolidin-1-yl) benzoate (PubChem CID 163774543) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3,3-dimethoxypyrrolidin-1-yl) benzoate.

Molecular Properties

Compound Name(3,3-dimethoxypyrrolidin-1-yl) benzoate
PubChem CID163774543
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3,3-dimethoxypyrrolidin-1-yl) benzoate
SMILESCOC1(OC)CCN(OC(=O)c2ccccc2)C1
InChIInChI=1S/C13H17NO4/c1-16-13(17-2)8-9-14(10-13)18-12(15)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyMJGRKFMGIBDBCL-UHFFFAOYSA-N
XLogP1.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl benzoate
CID 126455167
(3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 18629568
(4-ethenyl-4-hydroxypiperidin-1-yl) benzoate
CID 163590605
[7-(hydroxymethyl)-2-azaspiro[3.5]nonan-2-yl] benzoate
CID 174256242
(1,1-dioxo-1,4-thiazinan-4-yl) benzoate
CID 12708317
[(3R)-2-hydroxy-4-oxa-7-azaspiro[2.5]octan-7-yl] benzoate
CID 163821924
(4-carbamoyloxy-3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 139790013
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
(1-methylcyclopropyl) benzoate
CID 14416714
[4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate
CID 174683721
[4-(benzylsulfamoyl)piperidin-1-yl] benzoate
CID 147007138

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethoxypyrrolidin-1-yl) benzoate?
The IUPAC name of (3,3-dimethoxypyrrolidin-1-yl) benzoate (CID 163774543) is (3,3-dimethoxypyrrolidin-1-yl) benzoate.
What is the SMILES notation for (3,3-dimethoxypyrrolidin-1-yl) benzoate?
The canonical SMILES for (3,3-dimethoxypyrrolidin-1-yl) benzoate is COC1(OC)CCN(OC(=O)c2ccccc2)C1.
What is the InChIKey of (3,3-dimethoxypyrrolidin-1-yl) benzoate?
The InChIKey is MJGRKFMGIBDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-13(17-2)8-9-14(10-13)18-12(15)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of (3,3-dimethoxypyrrolidin-1-yl) benzoate?
(3,3-dimethoxypyrrolidin-1-yl) benzoate has a molecular weight of 251.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethoxypyrrolidin-1-yl) benzoate is sourced from PubChem (CID 163774543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).