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

C13H26N2O2 — CID 60857358

IUPACbutyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCC1CCN(CC)C1
InChIInChI=1S/C13H26N2O2/c1-3-5-8-17-13(16)10-14-9-12-6-7-15(4-2)11-12/h12,14H,3-11H2,1-2H3
InChIKeyYYMVNIAWZWJQKP-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.26
Rot. Bonds8

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

butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate (PubChem CID 60857358) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate
PubChem CID60857358
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namebutyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCC1CCN(CC)C1
InChIInChI=1S/C13H26N2O2/c1-3-5-8-17-13(16)10-14-9-12-6-7-15(4-2)11-12/h12,14H,3-11H2,1-2H3
InChIKeyYYMVNIAWZWJQKP-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.26
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-ethylpyrrolidin-3-yl)methylamino]acetate?
The IUPAC name of butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate (CID 60857358) is butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate.
What is the SMILES notation for butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate?
The canonical SMILES for butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate is CCCCOC(=O)CNCC1CCN(CC)C1.
What is the InChIKey of butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate?
The InChIKey is YYMVNIAWZWJQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-3-5-8-17-13(16)10-14-9-12-6-7-15(4-2)11-12/h12,14H,3-11H2,1-2H3.
What are the key properties of butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate?
butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate has a molecular weight of 242.36 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate is sourced from PubChem (CID 60857358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).