2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid

C13H25NO3 — CID 54956312

IUPAC2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)CCOCCN1CCCC1CC(=O)O
InChIInChI=1S/C13H25NO3/c1-11(2)5-8-17-9-7-14-6-3-4-12(14)10-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyNWUUVSAZXUWLPQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds8

About 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid

2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid (PubChem CID 54956312) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid
PubChem CID54956312
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)CCOCCN1CCCC1CC(=O)O
InChIInChI=1S/C13H25NO3/c1-11(2)5-8-17-9-7-14-6-3-4-12(14)10-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyNWUUVSAZXUWLPQ-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid (CID 54956312) is 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid is CC(C)CCOCCN1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is NWUUVSAZXUWLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-11(2)5-8-17-9-7-14-6-3-4-12(14)10-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid?
2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 243.35 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 54956312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).