(3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid

C7H9IN2O5 — CID 70327866

IUPAC(3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](I)N(C(=O)C(=O)O)C1
InChIInChI=1S/C7H9IN2O5/c8-3-1-7(9,6(14)15)2-10(3)4(11)5(12)13/h3H,1-2,9H2,(H,12,13)(H,14,15)/t3-,7-/m1/s1
InChIKeyHHUOKUSMBMYTLG-WVBDSBKLSA-N
MW328.06 g/mol
LogP-1.15
Rot. Bonds1

About (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid

(3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid (PubChem CID 70327866) has the molecular formula C7H9IN2O5 and a molecular weight of 328.06 g/mol. Its IUPAC name is (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid
PubChem CID70327866
Molecular FormulaC7H9IN2O5
Molecular Weight328.06 g/mol
Exact Mass327.96
IUPAC Name(3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](I)N(C(=O)C(=O)O)C1
InChIInChI=1S/C7H9IN2O5/c8-3-1-7(9,6(14)15)2-10(3)4(11)5(12)13/h3H,1-2,9H2,(H,12,13)(H,14,15)/t3-,7-/m1/s1
InChIKeyHHUOKUSMBMYTLG-WVBDSBKLSA-N
XLogP-1.15
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.06
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-Amino-1-(carboxymethyl)-2-oxopyrrolidine-3-carboxylic acid
CID 45089614
3-Aminopyrrolidine-1,3-dicarboxylic acid
CID 69187768
(3S)-1-(2-acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid
CID 70330454
(3S)-3-amino-1-(2-hydroxyacetyl)pyrrolidine-3-carboxylic acid
CID 70330455
1-(2-Acetamidoacetyl)-3-aminopyrrolidine-3-carboxylic acid
CID 77825826
3-Formamidopyrrolidine-1,3-dicarboxylic acid
CID 90751865
3-Amino-1-propanoylpyrrolidine-3-carboxylic acid
CID 107323255
(3S)-3-aminopyrrolidine-1,3-dicarboxylic acid
CID 146425627
(3S)-3-amino-1-(carboxymethyl)pyrrolidine-3-carboxylic acid
CID 162684947
3-Acetamido-1-methylpyrrolidine-3-carboxylic acid
CID 63705029
1-Acetyl-3-aminopyrrolidine-3-carboxylic acid
CID 107323217
3-Amino-1-[2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 107323446

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid (CID 70327866) is (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid is N[C@]1(C(=O)O)C[C@H](I)N(C(=O)C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid?
The InChIKey is HHUOKUSMBMYTLG-WVBDSBKLSA-N. The full InChI is InChI=1S/C7H9IN2O5/c8-3-1-7(9,6(14)15)2-10(3)4(11)5(12)13/h3H,1-2,9H2,(H,12,13)(H,14,15)/t3-,7-/m1/s1.
What are the key properties of (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid?
(3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid has a molecular weight of 328.06 g/mol, XLogP of -1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70327866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).