1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide

C15H17FN2O4S — CID 108978006

IUPAC1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1cccc(F)c1)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H17FN2O4S/c16-10-2-1-3-11(8-10)17-13(19)15(5-6-15)14(20)18-12-4-7-23(21,22)9-12/h1-3,8,12H,4-7,9H2,(H,17,19)(H,18,20)
InChIKeyRVAQWBUXKSXPNI-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.85
Rot. Bonds4

About 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108978006) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID108978006
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1cccc(F)c1)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H17FN2O4S/c16-10-2-1-3-11(8-10)17-13(19)15(5-6-15)14(20)18-12-4-7-23(21,22)9-12/h1-3,8,12H,4-7,9H2,(H,17,19)(H,18,20)
InChIKeyRVAQWBUXKSXPNI-UHFFFAOYSA-N
XLogP0.85
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108978008
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028
1-N'-(3-chlorophenyl)-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982541
2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109088375
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978009
1-N-(4-bromophenyl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982934
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 124999884
2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109260918
2-[(1,1-dioxothian-4-yl)amino]-N-(3-fluorophenyl)acetamide
CID 43615218
1-N'-(3-cyanophenyl)-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108983653
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 108978006) is 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1cccc(F)c1)C1(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is RVAQWBUXKSXPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c16-10-2-1-3-11(8-10)17-13(19)15(5-6-15)14(20)18-12-4-7-23(21,22)9-12/h1-3,8,12H,4-7,9H2,(H,17,19)(H,18,20).
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 340.38 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).