tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate

C23H34ClN3O4 — CID 142325154

IUPACtert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCN(C)C(=O)c1ccc(OCCCC2CC23CCN(C(=O)OC(C)(C)C)CC3)nc1Cl
InChIInChI=1S/C23H34ClN3O4/c1-22(2,3)31-21(29)27-12-10-23(11-13-27)15-16(23)7-6-14-30-18-9-8-17(19(24)25-18)20(28)26(4)5/h8-9,16H,6-7,10-15H2,1-5H3
InChIKeyNOCKATUPPYVREA-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 142325154) has the molecular formula C23H34ClN3O4 and a molecular weight of 452.00 g/mol. Its IUPAC name is tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID142325154
Molecular FormulaC23H34ClN3O4
Molecular Weight452.00 g/mol
Exact Mass451.22
IUPAC Nametert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCN(C)C(=O)c1ccc(OCCCC2CC23CCN(C(=O)OC(C)(C)C)CC3)nc1Cl
InChIInChI=1S/C23H34ClN3O4/c1-22(2,3)31-21(29)27-12-10-23(11-13-27)15-16(23)7-6-14-30-18-9-8-17(19(24)25-18)20(28)26(4)5/h8-9,16H,6-7,10-15H2,1-5H3
InChIKeyNOCKATUPPYVREA-UHFFFAOYSA-N
XLogP4.63
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-butyl-6-azaspiro[2.5]octane-6-carboxylate
CID 150980287
2-chloro-6-[3-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]propoxy]-N,N-dimethylpyridine-3-carboxamide
CID 134427171
tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 155716658
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 166834739
tert-butyl 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate;hydrochloride
CID 86280112
4-[3-[(2S)-6-azaspiro[2.5]octan-2-yl]propoxy]-2-chloro-N,N-dimethylbenzamide
CID 134434143
benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 158773739
tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 66983158
tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
CID 152838496
tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate
CID 134442278
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 142325154) is tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate is CN(C)C(=O)c1ccc(OCCCC2CC23CCN(C(=O)OC(C)(C)C)CC3)nc1Cl.
What is the InChIKey of tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is NOCKATUPPYVREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3O4/c1-22(2,3)31-21(29)27-12-10-23(11-13-27)15-16(23)7-6-14-30-18-9-8-17(19(24)25-18)20(28)26(4)5/h8-9,16H,6-7,10-15H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 452.00 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 142325154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).