5-ethynylpyrrolidine-2-carboxamide

C7H10N2O — CID 87173241

IUPAC5-ethynylpyrrolidine-2-carboxamide
SMILESC#CC1CCC(C(N)=O)N1
InChIInChI=1S/C7H10N2O/c1-2-5-3-4-6(9-5)7(8)10/h1,5-6,9H,3-4H2,(H2,8,10)
InChIKeyBOARXKULGKECEE-UHFFFAOYSA-N
MW138.17 g/mol
LogP-0.77
Rot. Bonds1

About 5-ethynylpyrrolidine-2-carboxamide

5-ethynylpyrrolidine-2-carboxamide (PubChem CID 87173241) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 5-ethynylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-ethynylpyrrolidine-2-carboxamide
PubChem CID87173241
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name5-ethynylpyrrolidine-2-carboxamide
SMILESC#CC1CCC(C(N)=O)N1
InChIInChI=1S/C7H10N2O/c1-2-5-3-4-6(9-5)7(8)10/h1,5-6,9H,3-4H2,(H2,8,10)
InChIKeyBOARXKULGKECEE-UHFFFAOYSA-N
XLogP-0.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynylpyrrolidine-2-carboxamide?
The IUPAC name of 5-ethynylpyrrolidine-2-carboxamide (CID 87173241) is 5-ethynylpyrrolidine-2-carboxamide.
What is the SMILES notation for 5-ethynylpyrrolidine-2-carboxamide?
The canonical SMILES for 5-ethynylpyrrolidine-2-carboxamide is C#CC1CCC(C(N)=O)N1.
What is the InChIKey of 5-ethynylpyrrolidine-2-carboxamide?
The InChIKey is BOARXKULGKECEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-2-5-3-4-6(9-5)7(8)10/h1,5-6,9H,3-4H2,(H2,8,10).
What are the key properties of 5-ethynylpyrrolidine-2-carboxamide?
5-ethynylpyrrolidine-2-carboxamide has a molecular weight of 138.17 g/mol, XLogP of -0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87173241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).