[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C16H22N2O6S — CID 9386464

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1cc(C(C)=O)c[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O6S/c1-4-18(13-5-6-25(22,23)9-13)15(20)11(3)24-16(21)14-7-12(8-17-14)10(2)19/h7-8,11,13,17H,4-6,9H2,1-3H3/t11-,13-/m1/s1
InChIKeyHPMWGZLCSXPCMG-DGCLKSJQSA-N
MW370.43 g/mol
LogP0.80
Rot. Bonds6

About [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386464) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386464
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1cc(C(C)=O)c[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O6S/c1-4-18(13-5-6-25(22,23)9-13)15(20)11(3)24-16(21)14-7-12(8-17-14)10(2)19/h7-8,11,13,17H,4-6,9H2,1-3H3/t11-,13-/m1/s1
InChIKeyHPMWGZLCSXPCMG-DGCLKSJQSA-N
XLogP0.80
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385881
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382456
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601692
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386464) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CCN(C(=O)[C@@H](C)OC(=O)c1cc(C(C)=O)c[nH]1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is HPMWGZLCSXPCMG-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-4-18(13-5-6-25(22,23)9-13)15(20)11(3)24-16(21)14-7-12(8-17-14)10(2)19/h7-8,11,13,17H,4-6,9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).