3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid

C13H18N2O5 — CID 170901818

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C(=O)O)on2)C1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)19-12(18)15-5-4-8(7-15)9-6-10(11(16)17)20-14-9/h6,8H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyRSFDDXRSWTXBOU-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.10
Rot. Bonds2

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid (PubChem CID 170901818) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid
PubChem CID170901818
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C(=O)O)on2)C1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)19-12(18)15-5-4-8(7-15)9-6-10(11(16)17)20-14-9/h6,8H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyRSFDDXRSWTXBOU-UHFFFAOYSA-N
XLogP2.10
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid (CID 170901818) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2cc(C(=O)O)on2)C1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is RSFDDXRSWTXBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)19-12(18)15-5-4-8(7-15)9-6-10(11(16)17)20-14-9/h6,8H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 170901818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).