ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate

C12H23NO3 — CID 146036125

IUPACethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate
SMILESCCCCN1CCC(O)(CC(=O)OCC)C1
InChIInChI=1S/C12H23NO3/c1-3-5-7-13-8-6-12(15,10-13)9-11(14)16-4-2/h15H,3-10H2,1-2H3
InChIKeyJYGGNQYBSPXIPD-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.18
Rot. Bonds6

About ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate

ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate (PubChem CID 146036125) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate
PubChem CID146036125
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate
SMILESCCCCN1CCC(O)(CC(=O)OCC)C1
InChIInChI=1S/C12H23NO3/c1-3-5-7-13-8-6-12(15,10-13)9-11(14)16-4-2/h15H,3-10H2,1-2H3
InChIKeyJYGGNQYBSPXIPD-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate?
The IUPAC name of ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate (CID 146036125) is ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate is CCCCN1CCC(O)(CC(=O)OCC)C1.
What is the InChIKey of ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate?
The InChIKey is JYGGNQYBSPXIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-5-7-13-8-6-12(15,10-13)9-11(14)16-4-2/h15H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate?
ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate has a molecular weight of 229.32 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-butyl-3-hydroxypyrrolidin-3-yl)acetate is sourced from PubChem (CID 146036125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).