1-acetyl-4-methylpyrrolidine-2-carboxylic acid

C8H13NO3 — CID 77407363

IUPAC1-acetyl-4-methylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC(C)CC1C(=O)O
InChIInChI=1S/C8H13NO3/c1-5-3-7(8(11)12)9(4-5)6(2)10/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyRELCEGWZCKUCEJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.33
Rot. Bonds1

About 1-acetyl-4-methylpyrrolidine-2-carboxylic acid

1-acetyl-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 77407363) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-acetyl-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-methylpyrrolidine-2-carboxylic acid
PubChem CID77407363
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-acetyl-4-methylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC(C)CC1C(=O)O
InChIInChI=1S/C8H13NO3/c1-5-3-7(8(11)12)9(4-5)6(2)10/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyRELCEGWZCKUCEJ-UHFFFAOYSA-N
XLogP0.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-acetyl-4-methylpyrrolidine-2-carboxylic acid (CID 77407363) is 1-acetyl-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-acetyl-4-methylpyrrolidine-2-carboxylic acid is CC(=O)N1CC(C)CC1C(=O)O.
What is the InChIKey of 1-acetyl-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is RELCEGWZCKUCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-3-7(8(11)12)9(4-5)6(2)10/h5,7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 1-acetyl-4-methylpyrrolidine-2-carboxylic acid?
1-acetyl-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77407363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).