methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate

C9H16N4O4S — CID 66190501

IUPACmethyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])CCS(=O)(=O)C1
InChIInChI=1S/C9H16N4O4S/c1-17-8(14)9(3-6-18(15,16)7-9)11-4-2-5-12-13-10/h11H,2-7H2,1H3
InChIKeyPJNLMFGFYIUQCC-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.01
Rot. Bonds6

About methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate

methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate (PubChem CID 66190501) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate
PubChem CID66190501
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])CCS(=O)(=O)C1
InChIInChI=1S/C9H16N4O4S/c1-17-8(14)9(3-6-18(15,16)7-9)11-4-2-5-12-13-10/h11H,2-7H2,1H3
InChIKeyPJNLMFGFYIUQCC-UHFFFAOYSA-N
XLogP0.01
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate?
The IUPAC name of methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate (CID 66190501) is methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate is COC(=O)C1(NCCCN=[N+]=[N-])CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate?
The InChIKey is PJNLMFGFYIUQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-17-8(14)9(3-6-18(15,16)7-9)11-4-2-5-12-13-10/h11H,2-7H2,1H3.
What are the key properties of methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate?
methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 66190501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).