3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide

C8H11FN2O2 — CID 167529379

IUPAC3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)NC)C1
InChIInChI=1S/C8H11FN2O2/c1-3-6(12)11-4-8(9,5-11)7(13)10-2/h3H,1,4-5H2,2H3,(H,10,13)
InChIKeyMHEHXTGXODKSAV-UHFFFAOYSA-N
MW186.19 g/mol
LogP-0.53
Rot. Bonds2

About 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide

3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 167529379) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID167529379
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)NC)C1
InChIInChI=1S/C8H11FN2O2/c1-3-6(12)11-4-8(9,5-11)7(13)10-2/h3H,1,4-5H2,2H3,(H,10,13)
InChIKeyMHEHXTGXODKSAV-UHFFFAOYSA-N
XLogP-0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide (CID 167529379) is 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(F)(C(=O)NC)C1.
What is the InChIKey of 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is MHEHXTGXODKSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-3-6(12)11-4-8(9,5-11)7(13)10-2/h3H,1,4-5H2,2H3,(H,10,13).
What are the key properties of 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide?
3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 186.19 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 167529379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).