(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate

C17H25NO2 — CID 3281139

IUPAC(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate
SMILESCC(C)(C)C(CN1CCCC1)OC(=O)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-17(2,3)15(13-18-11-7-8-12-18)20-16(19)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
InChIKeyHKQWFFZFXVQHBY-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.35
Rot. Bonds4

About (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate

(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate (PubChem CID 3281139) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate
PubChem CID3281139
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate
SMILESCC(C)(C)C(CN1CCCC1)OC(=O)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-17(2,3)15(13-18-11-7-8-12-18)20-16(19)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
InChIKeyHKQWFFZFXVQHBY-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate?
The IUPAC name of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate (CID 3281139) is (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate.
What is the SMILES notation for (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate?
The canonical SMILES for (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate is CC(C)(C)C(CN1CCCC1)OC(=O)c1ccccc1.
What is the InChIKey of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate?
The InChIKey is HKQWFFZFXVQHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,3)15(13-18-11-7-8-12-18)20-16(19)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3.
What are the key properties of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate?
(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate is sourced from PubChem (CID 3281139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).