ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate

C20H24N4O7 — CID 108890094

IUPACethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C20H24N4O7/c1-2-31-19(27)13-6-10-22(11-7-13)20(28)21-8-3-9-23-17(25)15-5-4-14(24(29)30)12-16(15)18(23)26/h4-5,12-13H,2-3,6-11H2,1H3,(H,21,28)
InChIKeyUAGMTBHDYRINIT-UHFFFAOYSA-N
MW432.43 g/mol
LogP1.57
Rot. Bonds7

About ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate

ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate (PubChem CID 108890094) has the molecular formula C20H24N4O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate
PubChem CID108890094
Molecular FormulaC20H24N4O7
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Nameethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C20H24N4O7/c1-2-31-19(27)13-6-10-22(11-7-13)20(28)21-8-3-9-23-17(25)15-5-4-14(24(29)30)12-16(15)18(23)26/h4-5,12-13H,2-3,6-11H2,1H3,(H,21,28)
InChIKeyUAGMTBHDYRINIT-UHFFFAOYSA-N
XLogP1.57
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890412
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
1-(2-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207
methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate
CID 108731339
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890112
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890259
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
ethyl 1-(pentylcarbamoyl)piperidine-4-carboxylate
CID 3860423
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108890183

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate (CID 108890094) is ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)NCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1.
What is the InChIKey of ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate?
The InChIKey is UAGMTBHDYRINIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7/c1-2-31-19(27)13-6-10-22(11-7-13)20(28)21-8-3-9-23-17(25)15-5-4-14(24(29)30)12-16(15)18(23)26/h4-5,12-13H,2-3,6-11H2,1H3,(H,21,28).
What are the key properties of ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate?
ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108890094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).