methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate

C8H14BrNO4S — CID 103231379

IUPACmethyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14BrNO4S/c1-14-8(11)7(9)4-10-6-2-3-15(12,13)5-6/h6-7,10H,2-5H2,1H3
InChIKeyVNSZYUJFBUFCHP-UHFFFAOYSA-N
MW300.17 g/mol
LogP-0.30
Rot. Bonds4

About methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate

methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate (PubChem CID 103231379) has the molecular formula C8H14BrNO4S and a molecular weight of 300.17 g/mol. Its IUPAC name is methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
PubChem CID103231379
Molecular FormulaC8H14BrNO4S
Molecular Weight300.17 g/mol
Exact Mass298.98
IUPAC Namemethyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14BrNO4S/c1-14-8(11)7(9)4-10-6-2-3-15(12,13)5-6/h6-7,10H,2-5H2,1H3
InChIKeyVNSZYUJFBUFCHP-UHFFFAOYSA-N
XLogP-0.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate with MolForge

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Related Compounds

1-amino-3-[(1,1-dioxothiolan-3-yl)amino]propan-2-ol
CID 82283753
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 7740869
methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 40546545
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
CID 43839832
2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 94854090
methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate
CID 103249888
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
CID 63923418
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633936
hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 61304492
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate (CID 103231379) is methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate is COC(=O)C(Br)CNC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate?
The InChIKey is VNSZYUJFBUFCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO4S/c1-14-8(11)7(9)4-10-6-2-3-15(12,13)5-6/h6-7,10H,2-5H2,1H3.
What are the key properties of methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate?
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate has a molecular weight of 300.17 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate is sourced from PubChem (CID 103231379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).