tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C18H25N3O4 — CID 170317861

IUPACtert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCc1cc(N2CC3CC(C2)N3C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O4/c1-5-12-8-13(6-7-16(12)21(23)24)19-10-14-9-15(11-19)20(14)17(22)25-18(2,3)4/h6-8,14-15H,5,9-11H2,1-4H3
InChIKeyQVNGZCFGUGPLHA-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 170317861) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID170317861
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCc1cc(N2CC3CC(C2)N3C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O4/c1-5-12-8-13(6-7-16(12)21(23)24)19-10-14-9-15(11-19)20(14)17(22)25-18(2,3)4/h6-8,14-15H,5,9-11H2,1-4H3
InChIKeyQVNGZCFGUGPLHA-UHFFFAOYSA-N
XLogP3.36
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163989040
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66649755
1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
CID 59452871
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
CID 59848811
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate
CID 139774830
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 170317861) is tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CCc1cc(N2CC3CC(C2)N3C(=O)OC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is QVNGZCFGUGPLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-5-12-8-13(6-7-16(12)21(23)24)19-10-14-9-15(11-19)20(14)17(22)25-18(2,3)4/h6-8,14-15H,5,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 170317861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).