3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid

C8H10N4O3 — CID 91013284

IUPAC3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid
SMILESC#CCOC1CN(C(=O)O)CC1N=[N+]=[N-]
InChIInChI=1S/C8H10N4O3/c1-2-3-15-7-5-12(8(13)14)4-6(7)10-11-9/h1,6-7H,3-5H2,(H,13,14)
InChIKeyKOSHFGDQWCIUQB-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.68
Rot. Bonds3

About 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid

3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid (PubChem CID 91013284) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid
PubChem CID91013284
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid
SMILESC#CCOC1CN(C(=O)O)CC1N=[N+]=[N-]
InChIInChI=1S/C8H10N4O3/c1-2-3-15-7-5-12(8(13)14)4-6(7)10-11-9/h1,6-7H,3-5H2,(H,13,14)
InChIKeyKOSHFGDQWCIUQB-UHFFFAOYSA-N
XLogP0.68
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.68
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid (CID 91013284) is 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid is C#CCOC1CN(C(=O)O)CC1N=[N+]=[N-].
What is the InChIKey of 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid?
The InChIKey is KOSHFGDQWCIUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-2-3-15-7-5-12(8(13)14)4-6(7)10-11-9/h1,6-7H,3-5H2,(H,13,14).
What are the key properties of 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid?
3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid has a molecular weight of 210.19 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91013284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).