[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

C15H18N2O7S — CID 40918116

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H18N2O7S/c16-13(18)7-23-12-3-1-10(2-4-12)15(20)24-8-14(19)17-11-5-6-25(21,22)9-11/h1-4,11H,5-9H2,(H2,16,18)(H,17,19)/t11-/m1/s1
InChIKeySBAKKJFXTDOPFG-LLVKDONJSA-N
MW370.38 g/mol
LogP-0.99
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 40918116) has the molecular formula C15H18N2O7S and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID40918116
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H18N2O7S/c16-13(18)7-23-12-3-1-10(2-4-12)15(20)24-8-14(19)17-11-5-6-25(21,22)9-11/h1-4,11H,5-9H2,(H2,16,18)(H,17,19)/t11-/m1/s1
InChIKeySBAKKJFXTDOPFG-LLVKDONJSA-N
XLogP-0.99
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate with MolForge

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Related Compounds

methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 6601387
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7939615
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2646616
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842944
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (CID 40918116) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is SBAKKJFXTDOPFG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O7S/c16-13(18)7-23-12-3-1-10(2-4-12)15(20)24-8-14(19)17-11-5-6-25(21,22)9-11/h1-4,11H,5-9H2,(H2,16,18)(H,17,19)/t11-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 370.38 g/mol, XLogP of -0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 40918116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).