3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid

C6H9NO2 — CID 67446336

IUPAC3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESCC1CC=NC1C(=O)O
InChIInChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h3-5H,2H2,1H3,(H,8,9)
InChIKeyISMYDTIBIVNRNV-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.55
Rot. Bonds1

About 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid

3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid (PubChem CID 67446336) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
PubChem CID67446336
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESCC1CC=NC1C(=O)O
InChIInChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h3-5H,2H2,1H3,(H,8,9)
InChIKeyISMYDTIBIVNRNV-UHFFFAOYSA-N
XLogP0.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid (CID 67446336) is 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid is CC1CC=NC1C(=O)O.
What is the InChIKey of 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The InChIKey is ISMYDTIBIVNRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h3-5H,2H2,1H3,(H,8,9).
What are the key properties of 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid has a molecular weight of 127.14 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67446336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).