3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid

C12H21NO4 — CID 57032548

IUPAC3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)C1CC(CCC(=O)O)CN1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)9-6-8(7-13-9)4-5-10(14)15/h8-9,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyXIBYDOLIVCDKCX-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds4

About 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid

3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 57032548) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
PubChem CID57032548
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)C1CC(CCC(=O)O)CN1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)9-6-8(7-13-9)4-5-10(14)15/h8-9,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyXIBYDOLIVCDKCX-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid (CID 57032548) is 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid is CC(C)(C)OC(=O)C1CC(CCC(=O)O)CN1.
What is the InChIKey of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is XIBYDOLIVCDKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)9-6-8(7-13-9)4-5-10(14)15/h8-9,13H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 57032548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).