[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

C14H18N2O6S — CID 7737788

IUPAC[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)on1
InChIInChI=1S/C14H18N2O6S/c1-9-6-12(22-15-9)14(18)21-7-13(17)16(10-2-3-10)11-4-5-23(19,20)8-11/h6,10-11H,2-5,7-8H2,1H3/t11-/m0/s1
InChIKeyDJLKOEDFUAAETH-NSHDSACASA-N
MW342.37 g/mol
LogP0.32
Rot. Bonds5

About [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 7737788) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID7737788
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)on1
InChIInChI=1S/C14H18N2O6S/c1-9-6-12(22-15-9)14(18)21-7-13(17)16(10-2-3-10)11-4-5-23(19,20)8-11/h6,10-11H,2-5,7-8H2,1H3/t11-/m0/s1
InChIKeyDJLKOEDFUAAETH-NSHDSACASA-N
XLogP0.32
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (CID 7737788) is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is Cc1cc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)on1.
What is the InChIKey of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is DJLKOEDFUAAETH-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-9-6-12(22-15-9)14(18)21-7-13(17)16(10-2-3-10)11-4-5-23(19,20)8-11/h6,10-11H,2-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 7737788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).