methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate

C17H23N3O6S — CID 51360654

IUPACmethyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C17H23N3O6S/c1-26-17(21)14-6-8-18(9-7-14)16-11-19(27(24,25)12-16)10-13-2-4-15(5-3-13)20(22)23/h2-5,14,16H,6-12H2,1H3
InChIKeyHYJAFNZJEVOLPF-UHFFFAOYSA-N
MW397.45 g/mol
LogP0.99
Rot. Bonds5

About methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate

methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate (PubChem CID 51360654) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate
PubChem CID51360654
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Namemethyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C17H23N3O6S/c1-26-17(21)14-6-8-18(9-7-14)16-11-19(27(24,25)12-16)10-13-2-4-15(5-3-13)20(22)23/h2-5,14,16H,6-12H2,1H3
InChIKeyHYJAFNZJEVOLPF-UHFFFAOYSA-N
XLogP0.99
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate (CID 51360654) is methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1.
What is the InChIKey of methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate?
The InChIKey is HYJAFNZJEVOLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-26-17(21)14-6-8-18(9-7-14)16-11-19(27(24,25)12-16)10-13-2-4-15(5-3-13)20(22)23/h2-5,14,16H,6-12H2,1H3.
What are the key properties of methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate?
methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 51360654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).