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

C12H23NO2 — CID 3639386

IUPAC(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate
SMILESCC(=O)OC(CN1CCCC1)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-10(14)15-11(12(2,3)4)9-13-7-5-6-8-13/h11H,5-9H2,1-4H3
InChIKeyDKXYAWDMVVNISY-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.06
Rot. Bonds3

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

(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate (PubChem CID 3639386) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate.

Molecular Properties

Compound Name(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate
PubChem CID3639386
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate
SMILESCC(=O)OC(CN1CCCC1)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-10(14)15-11(12(2,3)4)9-13-7-5-6-8-13/h11H,5-9H2,1-4H3
InChIKeyDKXYAWDMVVNISY-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.06
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) acetate?
The IUPAC name of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate (CID 3639386) is (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate.
What is the SMILES notation for (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate?
The canonical SMILES for (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate is CC(=O)OC(CN1CCCC1)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate?
The InChIKey is DKXYAWDMVVNISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(14)15-11(12(2,3)4)9-13-7-5-6-8-13/h11H,5-9H2,1-4H3.
What are the key properties of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate?
(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) acetate has a molecular weight of 213.32 g/mol, XLogP of 2.06, 3 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) acetate is sourced from PubChem (CID 3639386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).