methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate

C13H21N3O9S2 — CID 10180899

IUPACmethyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(C)CSSCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C13H21N3O9S2/c1-9(12(17)14-5-3-4-11(14)13(18)23-2)7-26-27-8-10(25-16(21)22)6-24-15(19)20/h9-11H,3-8H2,1-2H3
InChIKeyXXYNIFUHTSNDJQ-UHFFFAOYSA-N
MW427.46 g/mol
LogP0.95
Rot. Bonds12

About methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate

methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 10180899) has the molecular formula C13H21N3O9S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID10180899
Molecular FormulaC13H21N3O9S2
Molecular Weight427.46 g/mol
Exact Mass427.07
IUPAC Namemethyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(C)CSSCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C13H21N3O9S2/c1-9(12(17)14-5-3-4-11(14)13(18)23-2)7-26-27-8-10(25-16(21)22)6-24-15(19)20/h9-11H,3-8H2,1-2H3
InChIKeyXXYNIFUHTSNDJQ-UHFFFAOYSA-N
XLogP0.95
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 143199720
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757
methyl (2R)-1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 79832824
methyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 115280159
methyl 1-[2-methyl-3-(methylamino)propanoyl]piperidine-2-carboxylate
CID 79202285
4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787756
methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
CID 62855013
4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787726

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate (CID 10180899) is methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C(C)CSSCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is XXYNIFUHTSNDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O9S2/c1-9(12(17)14-5-3-4-11(14)13(18)23-2)7-26-27-8-10(25-16(21)22)6-24-15(19)20/h9-11H,3-8H2,1-2H3.
What are the key properties of methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate?
methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 0.95, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2,3-dinitrooxypropyldisulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10180899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).