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

C12H21NO4 — CID 57346003

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-6-9(8-13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyMBHLTXJJVQMUHJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.11
Rot. Bonds3

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

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 57346003) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
PubChem CID57346003
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-6-9(8-13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyMBHLTXJJVQMUHJ-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid (CID 57346003) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid is CC(C)(C)OC(=O)N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is MBHLTXJJVQMUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-6-9(8-13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 57346003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).