1-(4,4-dimethoxybutan-2-yl)pyrrolidine

C10H21NO2 — CID 138967528

IUPAC1-(4,4-dimethoxybutan-2-yl)pyrrolidine
SMILESCOC(CC(C)N1CCCC1)OC
InChIInChI=1S/C10H21NO2/c1-9(8-10(12-2)13-3)11-6-4-5-7-11/h9-10H,4-8H2,1-3H3
InChIKeyCQKIQTJDXGITDP-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.48
Rot. Bonds5

About 1-(4,4-dimethoxybutan-2-yl)pyrrolidine

1-(4,4-dimethoxybutan-2-yl)pyrrolidine (PubChem CID 138967528) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 1-(4,4-dimethoxybutan-2-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4,4-dimethoxybutan-2-yl)pyrrolidine
PubChem CID138967528
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name1-(4,4-dimethoxybutan-2-yl)pyrrolidine
SMILESCOC(CC(C)N1CCCC1)OC
InChIInChI=1S/C10H21NO2/c1-9(8-10(12-2)13-3)11-6-4-5-7-11/h9-10H,4-8H2,1-3H3
InChIKeyCQKIQTJDXGITDP-UHFFFAOYSA-N
XLogP1.48
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethoxybutan-2-yl)pyrrolidine?
The IUPAC name of 1-(4,4-dimethoxybutan-2-yl)pyrrolidine (CID 138967528) is 1-(4,4-dimethoxybutan-2-yl)pyrrolidine.
What is the SMILES notation for 1-(4,4-dimethoxybutan-2-yl)pyrrolidine?
The canonical SMILES for 1-(4,4-dimethoxybutan-2-yl)pyrrolidine is COC(CC(C)N1CCCC1)OC.
What is the InChIKey of 1-(4,4-dimethoxybutan-2-yl)pyrrolidine?
The InChIKey is CQKIQTJDXGITDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-9(8-10(12-2)13-3)11-6-4-5-7-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(4,4-dimethoxybutan-2-yl)pyrrolidine?
1-(4,4-dimethoxybutan-2-yl)pyrrolidine has a molecular weight of 187.28 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethoxybutan-2-yl)pyrrolidine is sourced from PubChem (CID 138967528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).