3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid

C11H19NO4 — CID 21040072

IUPAC3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid
SMILESCOC(=O)C[C@@H]1CCCN1CC(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-8(11(14)15)7-12-5-3-4-9(12)6-10(13)16-2/h8-9H,3-7H2,1-2H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyCSROKZJZIIBZNC-GKAPJAKFSA-N
MW229.28 g/mol
LogP0.73
Rot. Bonds5

About 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid

3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid (PubChem CID 21040072) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid
PubChem CID21040072
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid
SMILESCOC(=O)C[C@@H]1CCCN1CC(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-8(11(14)15)7-12-5-3-4-9(12)6-10(13)16-2/h8-9H,3-7H2,1-2H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyCSROKZJZIIBZNC-GKAPJAKFSA-N
XLogP0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid (CID 21040072) is 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid is COC(=O)C[C@@H]1CCCN1CC(C)C(=O)O.
What is the InChIKey of 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid?
The InChIKey is CSROKZJZIIBZNC-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(11(14)15)7-12-5-3-4-9(12)6-10(13)16-2/h8-9H,3-7H2,1-2H3,(H,14,15)/t8?,9-/m0/s1.
What are the key properties of 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid?
3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 21040072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).