methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one

C15H30N2O5S — CID 157096977

IUPACmethyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one
SMILESCOC(=O)[C@@H](C)CC(C)(C)[N+](=O)[O-].C[C@H]1CC(C)(C)NC1=O.S
InChIInChI=1S/C8H15NO4.C7H13NO.H2S/c1-6(7(10)13-4)5-8(2,3)9(11)12;1-5-4-7(2,3)8-6(5)9;/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,8,9);1H2/t6-;5-;/m00./s1
InChIKeyAFHZMIXOYKLTGE-MKZQLBLYSA-N
MW350.48 g/mol
LogP2.27
Rot. Bonds4

About methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one

methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one (PubChem CID 157096977) has the molecular formula C15H30N2O5S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Namemethyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one
PubChem CID157096977
Molecular FormulaC15H30N2O5S
Molecular Weight350.48 g/mol
Exact Mass350.19
IUPAC Namemethyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one
SMILESCOC(=O)[C@@H](C)CC(C)(C)[N+](=O)[O-].C[C@H]1CC(C)(C)NC1=O.S
InChIInChI=1S/C8H15NO4.C7H13NO.H2S/c1-6(7(10)13-4)5-8(2,3)9(11)12;1-5-4-7(2,3)8-6(5)9;/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,8,9);1H2/t6-;5-;/m00./s1
InChIKeyAFHZMIXOYKLTGE-MKZQLBLYSA-N
XLogP2.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one?
The IUPAC name of methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one (CID 157096977) is methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one?
The canonical SMILES for methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one is COC(=O)[C@@H](C)CC(C)(C)[N+](=O)[O-].C[C@H]1CC(C)(C)NC1=O.S.
What is the InChIKey of methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one?
The InChIKey is AFHZMIXOYKLTGE-MKZQLBLYSA-N. The full InChI is InChI=1S/C8H15NO4.C7H13NO.H2S/c1-6(7(10)13-4)5-8(2,3)9(11)12;1-5-4-7(2,3)8-6(5)9;/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,8,9);1H2/t6-;5-;/m00./s1.
What are the key properties of methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one?
methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one has a molecular weight of 350.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,4-dimethyl-4-nitropentanoate;sulfane;(3S)-3,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 157096977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).