1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid

C12H17NO3 — CID 116522342

IUPAC1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
SMILESCC1(C)CCC(Cn2ccc(C(=O)O)c2)O1
InChIInChI=1S/C12H17NO3/c1-12(2)5-3-10(16-12)8-13-6-4-9(7-13)11(14)15/h4,6-7,10H,3,5,8H2,1-2H3,(H,14,15)
InChIKeyXVLDRNLRSDPQRR-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.14
Rot. Bonds3

About 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid

1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid (PubChem CID 116522342) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
PubChem CID116522342
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
SMILESCC1(C)CCC(Cn2ccc(C(=O)O)c2)O1
InChIInChI=1S/C12H17NO3/c1-12(2)5-3-10(16-12)8-13-6-4-9(7-13)11(14)15/h4,6-7,10H,3,5,8H2,1-2H3,(H,14,15)
InChIKeyXVLDRNLRSDPQRR-UHFFFAOYSA-N
XLogP2.14
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid (CID 116522342) is 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid is CC1(C)CCC(Cn2ccc(C(=O)O)c2)O1.
What is the InChIKey of 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is XVLDRNLRSDPQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2)5-3-10(16-12)8-13-6-4-9(7-13)11(14)15/h4,6-7,10H,3,5,8H2,1-2H3,(H,14,15).
What are the key properties of 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid?
1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 116522342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).