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

C12H24N2O2 — CID 60856449

IUPACbutyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCC1CCN(C)C1
InChIInChI=1S/C12H24N2O2/c1-3-4-7-16-12(15)9-13-8-11-5-6-14(2)10-11/h11,13H,3-10H2,1-2H3
InChIKeyYRFBPRYZRHBQCG-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.87
Rot. Bonds7

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

butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate (PubChem CID 60856449) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate
PubChem CID60856449
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namebutyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCC1CCN(C)C1
InChIInChI=1S/C12H24N2O2/c1-3-4-7-16-12(15)9-13-8-11-5-6-14(2)10-11/h11,13H,3-10H2,1-2H3
InChIKeyYRFBPRYZRHBQCG-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
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-[(1-methylpyrrolidin-3-yl)methylamino]acetate?
The IUPAC name of butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate (CID 60856449) is butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate.
What is the SMILES notation for butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate?
The canonical SMILES for butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate is CCCCOC(=O)CNCC1CCN(C)C1.
What is the InChIKey of butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate?
The InChIKey is YRFBPRYZRHBQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-4-7-16-12(15)9-13-8-11-5-6-14(2)10-11/h11,13H,3-10H2,1-2H3.
What are the key properties of butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate?
butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate has a molecular weight of 228.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1-methylpyrrolidin-3-yl)methylamino]acetate is sourced from PubChem (CID 60856449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).