1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid

C11H17NO5 — CID 69072750

IUPAC1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CCC(C(=O)O)C1=O
InChIInChI=1S/C11H17NO5/c1-6(2)5-8(11(16)17)12-4-3-7(9(12)13)10(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyFLULFWDHHKZNLY-MQWKRIRWSA-N
MW243.26 g/mol
LogP0.42
Rot. Bonds5

About 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid

1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 69072750) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID69072750
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CCC(C(=O)O)C1=O
InChIInChI=1S/C11H17NO5/c1-6(2)5-8(11(16)17)12-4-3-7(9(12)13)10(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyFLULFWDHHKZNLY-MQWKRIRWSA-N
XLogP0.42
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid (CID 69072750) is 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid is CC(C)C[C@@H](C(=O)O)N1CCC(C(=O)O)C1=O.
What is the InChIKey of 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FLULFWDHHKZNLY-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H17NO5/c1-6(2)5-8(11(16)17)12-4-3-7(9(12)13)10(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t7?,8-/m0/s1.
What are the key properties of 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid?
1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69072750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).