methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate

C12H23NO3 — CID 112626240

IUPACmethyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCC(C(C)O)C1
InChIInChI=1S/C12H23NO3/c1-8(12(15)16-4)9(2)13-6-5-11(7-13)10(3)14/h8-11,14H,5-7H2,1-4H3
InChIKeyFXFRCUDZQMMWNN-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.89
Rot. Bonds4

About methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate

methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate (PubChem CID 112626240) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate
PubChem CID112626240
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCC(C(C)O)C1
InChIInChI=1S/C12H23NO3/c1-8(12(15)16-4)9(2)13-6-5-11(7-13)10(3)14/h8-11,14H,5-7H2,1-4H3
InChIKeyFXFRCUDZQMMWNN-UHFFFAOYSA-N
XLogP0.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate?
The IUPAC name of methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate (CID 112626240) is methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate is COC(=O)C(C)C(C)N1CCC(C(C)O)C1.
What is the InChIKey of methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate?
The InChIKey is FXFRCUDZQMMWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(12(15)16-4)9(2)13-6-5-11(7-13)10(3)14/h8-11,14H,5-7H2,1-4H3.
What are the key properties of methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate?
methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate is sourced from PubChem (CID 112626240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).