[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C16H20N4O5S — CID 7805725

IUPAC[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)N[C@]3(C)CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C16H20N4O5S/c1-3-20-13-5-4-11(8-12(13)18-19-20)15(22)25-9-14(21)17-16(2)6-7-26(23,24)10-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,21)/t16-/m1/s1
InChIKeyHZTYQIGRGVHWIX-MRXNPFEDSA-N
MW380.43 g/mol
LogP0.30
Rot. Bonds5

About [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7805725) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7805725
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)N[C@]3(C)CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C16H20N4O5S/c1-3-20-13-5-4-11(8-12(13)18-19-20)15(22)25-9-14(21)17-16(2)6-7-26(23,24)10-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,21)/t16-/m1/s1
InChIKeyHZTYQIGRGVHWIX-MRXNPFEDSA-N
XLogP0.30
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate with MolForge

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Related Compounds

1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide
CID 30412205
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658054
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805763
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806151
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805764
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806140

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7805725) is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)N[C@]3(C)CCS(=O)(=O)C3)ccc21.
What is the InChIKey of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is HZTYQIGRGVHWIX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-3-20-13-5-4-11(8-12(13)18-19-20)15(22)25-9-14(21)17-16(2)6-7-26(23,24)10-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,21)/t16-/m1/s1.
What are the key properties of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7805725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).