[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C21H23NO6S — CID 8517406

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c1
InChIInChI=1S/C21H23NO6S/c1-22(18-9-10-29(25,26)14-18)20(23)13-28-21(24)8-4-15-3-5-17-12-19(27-2)7-6-16(17)11-15/h3-8,11-12,18H,9-10,13-14H2,1-2H3/b8-4+/t18-/m1/s1
InChIKeyHQHMKDITNQIERI-SBLNNXNXSA-N
MW417.48 g/mol
LogP2.05
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 8517406) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
PubChem CID8517406
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c1
InChIInChI=1S/C21H23NO6S/c1-22(18-9-10-29(25,26)14-18)20(23)13-28-21(24)8-4-15-3-5-17-12-19(27-2)7-6-16(17)11-15/h3-8,11-12,18H,9-10,13-14H2,1-2H3/b8-4+/t18-/m1/s1
InChIKeyHQHMKDITNQIERI-SBLNNXNXSA-N
XLogP2.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.05
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-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4801404
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787935
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509803
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6180229
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 93011669
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 9417038
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604973
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661143

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 8517406) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is HQHMKDITNQIERI-SBLNNXNXSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-22(18-9-10-29(25,26)14-18)20(23)13-28-21(24)8-4-15-3-5-17-12-19(27-2)7-6-16(17)11-15/h3-8,11-12,18H,9-10,13-14H2,1-2H3/b8-4+/t18-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 417.48 g/mol, XLogP of 2.05, 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]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 8517406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).