tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate

C23H33N5O6 — CID 71236137

IUPACtert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H33N5O6/c1-23(2,3)34-22(31)27-14-12-25(13-15-27)18-8-7-17(16-19(18)28(32)33)21(30)24-9-5-11-26-10-4-6-20(26)29/h7-8,16H,4-6,9-15H2,1-3H3,(H,24,30)
InChIKeyLKPUBAFVFICXOS-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.39
Rot. Bonds7

About tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 71236137) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID71236137
Molecular FormulaC23H33N5O6
Molecular Weight475.55 g/mol
Exact Mass475.24
IUPAC Nametert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H33N5O6/c1-23(2,3)34-22(31)27-14-12-25(13-15-27)18-8-7-17(16-19(18)28(32)33)21(30)24-9-5-11-26-10-4-6-20(26)29/h7-8,16H,4-6,9-15H2,1-3H3,(H,24,30)
InChIKeyLKPUBAFVFICXOS-UHFFFAOYSA-N
XLogP2.39
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.39
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'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571
tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 89394489
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25342302
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-piperidin-1-ylbenzamide
CID 29203003
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
tert-butyl N-[2-[[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]benzoyl]amino]phenyl]carbamate
CID 145482017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate (CID 71236137) is tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is LKPUBAFVFICXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6/c1-23(2,3)34-22(31)27-14-12-25(13-15-27)18-8-7-17(16-19(18)28(32)33)21(30)24-9-5-11-26-10-4-6-20(26)29/h7-8,16H,4-6,9-15H2,1-3H3,(H,24,30).
What are the key properties of tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 71236137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).