[(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate

C12H12FNO5S — CID 7290972

IUPAC[(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate
SMILESO=C(NC(=O)c1cccc(F)c1)O[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H12FNO5S/c13-9-3-1-2-8(6-9)11(15)14-12(16)19-10-4-5-20(17,18)7-10/h1-3,6,10H,4-5,7H2,(H,14,15,16)/t10-/m1/s1
InChIKeyXQTAJEKVRWYHMX-SNVBAGLBSA-N
MW301.29 g/mol
LogP0.88
Rot. Bonds2

About [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate

[(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate (PubChem CID 7290972) has the molecular formula C12H12FNO5S and a molecular weight of 301.29 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate
PubChem CID7290972
Molecular FormulaC12H12FNO5S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate
SMILESO=C(NC(=O)c1cccc(F)c1)O[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H12FNO5S/c13-9-3-1-2-8(6-9)11(15)14-12(16)19-10-4-5-20(17,18)7-10/h1-3,6,10H,4-5,7H2,(H,14,15,16)/t10-/m1/s1
InChIKeyXQTAJEKVRWYHMX-SNVBAGLBSA-N
XLogP0.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate
CID 3963659
(1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate
CID 4637284
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-3-fluorobenzamide
CID 113056033
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-3-fluorobenzamide
CID 112983863
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 112994249
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-fluorobenzamide
CID 25471531
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate
CID 9310006
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
CID 2942243
3-fluoro-N-hydroxybenzamide
CID 5082377

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate (CID 7290972) is [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate is O=C(NC(=O)c1cccc(F)c1)O[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate?
The InChIKey is XQTAJEKVRWYHMX-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12FNO5S/c13-9-3-1-2-8(6-9)11(15)14-12(16)19-10-4-5-20(17,18)7-10/h1-3,6,10H,4-5,7H2,(H,14,15,16)/t10-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate?
[(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate has a molecular weight of 301.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate is sourced from PubChem (CID 7290972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).