tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C17H23FN4O4 — CID 166472130

IUPACtert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncc([N+](=O)[O-])cc3F)CC2)C1
InChIInChI=1S/C17H23FN4O4/c1-16(2,3)26-15(23)21-10-17(11-21)4-6-20(7-5-17)14-13(18)8-12(9-19-14)22(24)25/h8-9H,4-7,10-11H2,1-3H3
InChIKeyKZKDUMQZFXZCBU-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 166472130) has the molecular formula C17H23FN4O4 and a molecular weight of 366.39 g/mol. Its IUPAC name is tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID166472130
Molecular FormulaC17H23FN4O4
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Nametert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncc([N+](=O)[O-])cc3F)CC2)C1
InChIInChI=1S/C17H23FN4O4/c1-16(2,3)26-15(23)21-10-17(11-21)4-6-20(7-5-17)14-13(18)8-12(9-19-14)22(24)25/h8-9H,4-7,10-11H2,1-3H3
InChIKeyKZKDUMQZFXZCBU-UHFFFAOYSA-N
XLogP2.97
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 129286081
tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156701343
tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 162681796
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169033421
tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 172824653
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 166472130) is tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ncc([N+](=O)[O-])cc3F)CC2)C1.
What is the InChIKey of tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is KZKDUMQZFXZCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O4/c1-16(2,3)26-15(23)21-10-17(11-21)4-6-20(7-5-17)14-13(18)8-12(9-19-14)22(24)25/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 366.39 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 166472130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).