tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate

C23H26FN3O6 — CID 118679253

IUPACtert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2C=C(c3cc4c([N+](=O)[O-])cc(F)cc4c(=O)o3)CC2)CC1
InChIInChI=1S/C23H26FN3O6/c1-23(2,3)33-22(29)26-8-6-25(7-9-26)16-5-4-14(10-16)20-13-17-18(21(28)32-20)11-15(24)12-19(17)27(30)31/h10-13,16H,4-9H2,1-3H3
InChIKeyDSSBIJGXHZEBPE-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate (PubChem CID 118679253) has the molecular formula C23H26FN3O6 and a molecular weight of 459.47 g/mol. Its IUPAC name is tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate
PubChem CID118679253
Molecular FormulaC23H26FN3O6
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Nametert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2C=C(c3cc4c([N+](=O)[O-])cc(F)cc4c(=O)o3)CC2)CC1
InChIInChI=1S/C23H26FN3O6/c1-23(2,3)33-22(29)26-8-6-25(7-9-26)16-5-4-14(10-16)20-13-17-18(21(28)32-20)11-15(24)12-19(17)27(30)31/h10-13,16H,4-9H2,1-3H3
InChIKeyDSSBIJGXHZEBPE-UHFFFAOYSA-N
XLogP3.94
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.94
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'}

Analyze tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(1S)-3-cyanocyclopent-2-en-1-yl]piperazine-1-carboxylate
CID 118685810
tert-butyl 4-[(1R)-3-methoxycyclopent-2-en-1-yl]piperazine-1-carboxylate
CID 153468131
tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate
CID 175651551
tert-butyl 4-[(1R)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]cyclopent-2-en-1-yl]piperazine-1-carboxylate
CID 146534741
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate
CID 59849170
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate (CID 118679253) is tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2C=C(c3cc4c([N+](=O)[O-])cc(F)cc4c(=O)o3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate?
The InChIKey is DSSBIJGXHZEBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6/c1-23(2,3)33-22(29)26-8-6-25(7-9-26)16-5-4-14(10-16)20-13-17-18(21(28)32-20)11-15(24)12-19(17)27(30)31/h10-13,16H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(7-fluoro-5-nitro-1-oxoisochromen-3-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118679253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).