[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate

C19H24BrNO5S — CID 4239390

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
SMILESCC(C)CN(C(=O)COC(=O)C=Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24BrNO5S/c1-14(2)11-21(17-8-9-27(24,25)13-17)18(22)12-26-19(23)7-6-15-4-3-5-16(20)10-15/h3-7,10,14,17H,8-9,11-13H2,1-2H3
InChIKeyRWOOEZKPHJQGDY-UHFFFAOYSA-N
MW458.37 g/mol
LogP2.68
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate (PubChem CID 4239390) has the molecular formula C19H24BrNO5S and a molecular weight of 458.37 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
PubChem CID4239390
Molecular FormulaC19H24BrNO5S
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
SMILESCC(C)CN(C(=O)COC(=O)C=Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24BrNO5S/c1-14(2)11-21(17-8-9-27(24,25)13-17)18(22)12-26-19(23)7-6-15-4-3-5-16(20)10-15/h3-7,10,14,17H,8-9,11-13H2,1-2H3
InChIKeyRWOOEZKPHJQGDY-UHFFFAOYSA-N
XLogP2.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604973
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868020
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 5109746
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 55394563
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883025
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 75458942
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4801404
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363950

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate (CID 4239390) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate is CC(C)CN(C(=O)COC(=O)C=Cc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The InChIKey is RWOOEZKPHJQGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO5S/c1-14(2)11-21(17-8-9-27(24,25)13-17)18(22)12-26-19(23)7-6-15-4-3-5-16(20)10-15/h3-7,10,14,17H,8-9,11-13H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate has a molecular weight of 458.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 4239390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).