[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate

C17H18N2O5S — CID 7705308

IUPAC[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H18N2O5S/c18-9-12-2-1-3-13(8-12)17(21)24-10-16(20)19(14-4-5-14)15-6-7-25(22,23)11-15/h1-3,8,14-15H,4-7,10-11H2/t15-/m0/s1
InChIKeyYEWLKANPHKPPSX-HNNXBMFYSA-N
MW362.41 g/mol
LogP0.89
Rot. Bonds5

About [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate (PubChem CID 7705308) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate
PubChem CID7705308
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H18N2O5S/c18-9-12-2-1-3-13(8-12)17(21)24-10-16(20)19(14-4-5-14)15-6-7-25(22,23)11-15/h1-3,8,14-15H,4-7,10-11H2/t15-/m0/s1
InChIKeyYEWLKANPHKPPSX-HNNXBMFYSA-N
XLogP0.89
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate with MolForge

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Related Compounds

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7696336
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527
2-(2-cyanophenoxy)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60602307
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16563833
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7703996
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7704000
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7704087
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7701406

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate (CID 7705308) is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate is N#Cc1cccc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is YEWLKANPHKPPSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c18-9-12-2-1-3-13(8-12)17(21)24-10-16(20)19(14-4-5-14)15-6-7-25(22,23)11-15/h1-3,8,14-15H,4-7,10-11H2/t15-/m0/s1.
What are the key properties of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate?
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 362.41 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 7705308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).