3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C12H21NO5 — CID 59569555

IUPAC3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-6-5-12(7-13,8-17-4)9(14)15/h5-8H2,1-4H3,(H,14,15)
InChIKeyKLDROUZGWFRUEZ-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.34
Rot. Bonds3

About 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 59569555) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID59569555
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-6-5-12(7-13,8-17-4)9(14)15/h5-8H2,1-4H3,(H,14,15)
InChIKeyKLDROUZGWFRUEZ-UHFFFAOYSA-N
XLogP1.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 59569555) is 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KLDROUZGWFRUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-6-5-12(7-13,8-17-4)9(14)15/h5-8H2,1-4H3,(H,14,15).
What are the key properties of 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59569555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).