2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one

C10H13FN4O2 — CID 166417453

IUPAC2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1C[C@H](OC)C[C@H]1c1ncn[nH]1
InChIInChI=1S/C10H13FN4O2/c1-6(11)10(16)15-4-7(17-2)3-8(15)9-12-5-13-14-9/h5,7-8H,1,3-4H2,2H3,(H,12,13,14)/t7-,8+/m1/s1
InChIKeyIWTJBAITOHPKBS-SFYZADRCSA-N
MW240.24 g/mol
LogP0.58
Rot. Bonds3

About 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166417453) has the molecular formula C10H13FN4O2 and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166417453
Molecular FormulaC10H13FN4O2
Molecular Weight240.24 g/mol
Exact Mass240.10
IUPAC Name2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1C[C@H](OC)C[C@H]1c1ncn[nH]1
InChIInChI=1S/C10H13FN4O2/c1-6(11)10(16)15-4-7(17-2)3-8(15)9-12-5-13-14-9/h5,7-8H,1,3-4H2,2H3,(H,12,13,14)/t7-,8+/m1/s1
InChIKeyIWTJBAITOHPKBS-SFYZADRCSA-N
XLogP0.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 166417453) is 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1C[C@H](OC)C[C@H]1c1ncn[nH]1.
What is the InChIKey of 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is IWTJBAITOHPKBS-SFYZADRCSA-N. The full InChI is InChI=1S/C10H13FN4O2/c1-6(11)10(16)15-4-7(17-2)3-8(15)9-12-5-13-14-9/h5,7-8H,1,3-4H2,2H3,(H,12,13,14)/t7-,8+/m1/s1.
What are the key properties of 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 240.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166417453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).