butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate

C13H26N2O2 — CID 81474724

IUPACbutyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate
SMILESCCCCOC(=O)CN1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H26N2O2/c1-5-6-7-17-13(16)10-15-8-11(2)12(9-15)14(3)4/h11-12H,5-10H2,1-4H3
InChIKeyFQVKUPHSMKDJQQ-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.21
Rot. Bonds6

About butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate

butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate (PubChem CID 81474724) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate
PubChem CID81474724
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namebutyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate
SMILESCCCCOC(=O)CN1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H26N2O2/c1-5-6-7-17-13(16)10-15-8-11(2)12(9-15)14(3)4/h11-12H,5-10H2,1-4H3
InChIKeyFQVKUPHSMKDJQQ-UHFFFAOYSA-N
XLogP1.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate?
The IUPAC name of butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate (CID 81474724) is butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate.
What is the SMILES notation for butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate?
The canonical SMILES for butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate is CCCCOC(=O)CN1CC(C)C(N(C)C)C1.
What is the InChIKey of butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate?
The InChIKey is FQVKUPHSMKDJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-6-7-17-13(16)10-15-8-11(2)12(9-15)14(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate?
butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate has a molecular weight of 242.36 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]acetate is sourced from PubChem (CID 81474724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).