(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid

C9H12N4O4 — CID 129072489

IUPAC(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
SMILESC=CC[C@H]1CN(C(=O)O)C[C@@]1(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H12N4O4/c1-2-3-6-4-13(8(16)17)5-9(6,7(14)15)11-12-10/h2,6H,1,3-5H2,(H,14,15)(H,16,17)/t6-,9-/m0/s1
InChIKeyUNWSZXGIWYQADW-RCOVLWMOSA-N
MW240.22 g/mol
LogP1.31
Rot. Bonds4

About (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid

(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid (PubChem CID 129072489) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
PubChem CID129072489
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
SMILESC=CC[C@H]1CN(C(=O)O)C[C@@]1(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H12N4O4/c1-2-3-6-4-13(8(16)17)5-9(6,7(14)15)11-12-10/h2,6H,1,3-5H2,(H,14,15)(H,16,17)/t6-,9-/m0/s1
InChIKeyUNWSZXGIWYQADW-RCOVLWMOSA-N
XLogP1.31
TPSA126.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid (CID 129072489) is (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid is C=CC[C@H]1CN(C(=O)O)C[C@@]1(N=[N+]=[N-])C(=O)O.
What is the InChIKey of (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid?
The InChIKey is UNWSZXGIWYQADW-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-2-3-6-4-13(8(16)17)5-9(6,7(14)15)11-12-10/h2,6H,1,3-5H2,(H,14,15)(H,16,17)/t6-,9-/m0/s1.
What are the key properties of (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid?
(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 129072489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).