(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

C13H15BrFNO4S — CID 8728717

IUPAC(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@@H](Oc1ccc(F)cc1Br)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrFNO4S/c1-8(20-12-3-2-9(15)6-11(12)14)13(17)16-10-4-5-21(18,19)7-10/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyFBSIMVKRUZKFMQ-PSASIEDQSA-N
MW380.24 g/mol
LogP1.66
Rot. Bonds4

About (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 8728717) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID8728717
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Name(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@@H](Oc1ccc(F)cc1Br)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrFNO4S/c1-8(20-12-3-2-9(15)6-11(12)14)13(17)16-10-4-5-21(18,19)7-10/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyFBSIMVKRUZKFMQ-PSASIEDQSA-N
XLogP1.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-cyclopentylpropanamide
CID 43083012
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975363
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-bromo-4-fluorophenoxy)propanamide;hydrochloride
CID 119457092
cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675875
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
2-(2-bromo-4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42990445
(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 1306688
ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate
CID 55562209
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8975098
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8975081
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947088

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 8728717) is (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is C[C@@H](Oc1ccc(F)cc1Br)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is FBSIMVKRUZKFMQ-PSASIEDQSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c1-8(20-12-3-2-9(15)6-11(12)14)13(17)16-10-4-5-21(18,19)7-10/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 380.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 8728717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).