(3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

C13H23NO5 — CID 10826119

IUPAC(3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCO[C@H](CC(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-7-5-6-9(14)10(18-4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyJYKAFIONOVAWQU-VHSXEESVSA-N
MW273.33 g/mol
LogP1.88
Rot. Bonds4

About (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

(3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 10826119) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
PubChem CID10826119
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCO[C@H](CC(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-7-5-6-9(14)10(18-4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyJYKAFIONOVAWQU-VHSXEESVSA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (CID 10826119) is (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is CO[C@H](CC(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is JYKAFIONOVAWQU-VHSXEESVSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-7-5-6-9(14)10(18-4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
(3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methoxy-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 10826119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).