[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate

C13H13NO4S — CID 807808

IUPAC[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N[C@@H]2CCSC2=O)cc1
InChIInChI=1S/C13H13NO4S/c1-8(15)18-10-4-2-9(3-5-10)12(16)14-11-6-7-19-13(11)17/h2-5,11H,6-7H2,1H3,(H,14,16)/t11-/m1/s1
InChIKeyVQNPTKSXMAMOJD-LLVKDONJSA-N
MW279.32 g/mol
LogP1.37
Rot. Bonds3

About [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate

[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate (PubChem CID 807808) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate
PubChem CID807808
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N[C@@H]2CCSC2=O)cc1
InChIInChI=1S/C13H13NO4S/c1-8(15)18-10-4-2-9(3-5-10)12(16)14-11-6-7-19-13(11)17/h2-5,11H,6-7H2,1H3,(H,14,16)/t11-/m1/s1
InChIKeyVQNPTKSXMAMOJD-LLVKDONJSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide
CID 887137
4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide
CID 886336
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
CID 144639488
2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
CID 743918
methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate
CID 759592
[4-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]carbamoyl]phenyl] acetate
CID 124759602
1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea
CID 40596493
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 3872297
1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea
CID 40598347
2-ethoxy-N-(2-oxothiolan-3-yl)acetamide
CID 655601
2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
CID 755948

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate (CID 807808) is [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N[C@@H]2CCSC2=O)cc1.
What is the InChIKey of [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is VQNPTKSXMAMOJD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8(15)18-10-4-2-9(3-5-10)12(16)14-11-6-7-19-13(11)17/h2-5,11H,6-7H2,1H3,(H,14,16)/t11-/m1/s1.
What are the key properties of [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate?
[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 279.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 807808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).