[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C15H19NO6S — CID 2506452

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1ccco1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO6S/c1-2-16(12-7-9-23(19,20)11-12)14(17)10-22-15(18)6-5-13-4-3-8-21-13/h3-6,8,12H,2,7,9-11H2,1H3/b6-5+/t12-/m1/s1
InChIKeyVADBVCRYDJYUDU-BTDICHCPSA-N
MW341.38 g/mol
LogP0.87
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 2506452) has the molecular formula C15H19NO6S and a molecular weight of 341.38 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID2506452
Molecular FormulaC15H19NO6S
Molecular Weight341.38 g/mol
Exact Mass341.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1ccco1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO6S/c1-2-16(12-7-9-23(19,20)11-12)14(17)10-22-15(18)6-5-13-4-3-8-21-13/h3-6,8,12H,2,7,9-11H2,1H3/b6-5+/t12-/m1/s1
InChIKeyVADBVCRYDJYUDU-BTDICHCPSA-N
XLogP0.87
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509803
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 32820565
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 75458942
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 18818254
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316561
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322272
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6226748
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 6586815

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 2506452) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is CCN(C(=O)COC(=O)/C=C/c1ccco1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is VADBVCRYDJYUDU-BTDICHCPSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-2-16(12-7-9-23(19,20)11-12)14(17)10-22-15(18)6-5-13-4-3-8-21-13/h3-6,8,12H,2,7,9-11H2,1H3/b6-5+/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 341.38 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 2506452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).