1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide

C15H14F2N2O3S — CID 95369155

IUPAC1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide
SMILESO=C(N[C@@H]1CCSC1=O)C1CN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H14F2N2O3S/c16-10-2-1-8(5-11(10)17)14(21)19-6-9(7-19)13(20)18-12-3-4-23-15(12)22/h1-2,5,9,12H,3-4,6-7H2,(H,18,20)/t12-/m1/s1
InChIKeyGPYVHFFIFIOTJV-GFCCVEGCSA-N
MW340.35 g/mol
LogP1.19
Rot. Bonds3

About 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide

1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide (PubChem CID 95369155) has the molecular formula C15H14F2N2O3S and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide
PubChem CID95369155
Molecular FormulaC15H14F2N2O3S
Molecular Weight340.35 g/mol
Exact Mass340.07
IUPAC Name1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide
SMILESO=C(N[C@@H]1CCSC1=O)C1CN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H14F2N2O3S/c16-10-2-1-8(5-11(10)17)14(21)19-6-9(7-19)13(20)18-12-3-4-23-15(12)22/h1-2,5,9,12H,3-4,6-7H2,(H,18,20)/t12-/m1/s1
InChIKeyGPYVHFFIFIOTJV-GFCCVEGCSA-N
XLogP1.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide?
The IUPAC name of 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide (CID 95369155) is 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide?
The canonical SMILES for 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide is O=C(N[C@@H]1CCSC1=O)C1CN(C(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide?
The InChIKey is GPYVHFFIFIOTJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14F2N2O3S/c16-10-2-1-8(5-11(10)17)14(21)19-6-9(7-19)13(20)18-12-3-4-23-15(12)22/h1-2,5,9,12H,3-4,6-7H2,(H,18,20)/t12-/m1/s1.
What are the key properties of 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide?
1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide is sourced from PubChem (CID 95369155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).