1-acetyl-3-aminopyrrolidine-3-carboxylic acid

C7H12N2O3 — CID 107323217

IUPAC1-acetyl-3-aminopyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C7H12N2O3/c1-5(10)9-3-2-7(8,4-9)6(11)12/h2-4,8H2,1H3,(H,11,12)
InChIKeyOLLHNUGPOBDFJH-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.98
Rot. Bonds1

About 1-acetyl-3-aminopyrrolidine-3-carboxylic acid

1-acetyl-3-aminopyrrolidine-3-carboxylic acid (PubChem CID 107323217) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-acetyl-3-aminopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-3-aminopyrrolidine-3-carboxylic acid
PubChem CID107323217
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1-acetyl-3-aminopyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C7H12N2O3/c1-5(10)9-3-2-7(8,4-9)6(11)12/h2-4,8H2,1H3,(H,11,12)
InChIKeyOLLHNUGPOBDFJH-UHFFFAOYSA-N
XLogP-0.98
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-aminopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-acetyl-3-aminopyrrolidine-3-carboxylic acid (CID 107323217) is 1-acetyl-3-aminopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-acetyl-3-aminopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-acetyl-3-aminopyrrolidine-3-carboxylic acid is CC(=O)N1CCC(N)(C(=O)O)C1.
What is the InChIKey of 1-acetyl-3-aminopyrrolidine-3-carboxylic acid?
The InChIKey is OLLHNUGPOBDFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-5(10)9-3-2-7(8,4-9)6(11)12/h2-4,8H2,1H3,(H,11,12).
What are the key properties of 1-acetyl-3-aminopyrrolidine-3-carboxylic acid?
1-acetyl-3-aminopyrrolidine-3-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of -0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-aminopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).