tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C21H30ClN3O5 — CID 157457027

IUPACtert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOc1cc(C2CN(C(=O)OC(C)(C)C)CCC23CCNCC3)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30ClN3O5/c1-20(2,3)30-19(26)24-10-7-21(5-8-23-9-6-21)15(13-24)14-11-18(29-4)17(25(27)28)12-16(14)22/h11-12,15,23H,5-10,13H2,1-4H3
InChIKeyBTMDISFLDIWIEA-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 157457027) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID157457027
Molecular FormulaC21H30ClN3O5
Molecular Weight439.94 g/mol
Exact Mass439.19
IUPAC Nametert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOc1cc(C2CN(C(=O)OC(C)(C)C)CCC23CCNCC3)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30ClN3O5/c1-20(2,3)30-19(26)24-10-7-21(5-8-23-9-6-21)15(13-24)14-11-18(29-4)17(25(27)28)12-16(14)22/h11-12,15,23H,5-10,13H2,1-4H3
InChIKeyBTMDISFLDIWIEA-UHFFFAOYSA-N
XLogP4.35
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.35
H-Bond Donors ≤ 51
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 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 155894943
tert-butyl 5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 150768976
tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 149148735
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178015628
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane
CID 175986831
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
bis(tert-butyl 1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate);bis(N-[2-(5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)propan-2-yl]acetamide);dihydrochloride
CID 159483122
tert-butyl 4-(4-amino-5-methoxy-2-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxy-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-5-methoxy-2-methyl-4-nitrobenzene;1,5-dichloro-2-methyl-4-nitrobenzene;2-methoxy-5-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 161338251
tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 166095537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 157457027) is tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is COc1cc(C2CN(C(=O)OC(C)(C)C)CCC23CCNCC3)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is BTMDISFLDIWIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O5/c1-20(2,3)30-19(26)24-10-7-21(5-8-23-9-6-21)15(13-24)14-11-18(29-4)17(25(27)28)12-16(14)22/h11-12,15,23H,5-10,13H2,1-4H3.
What are the key properties of tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 157457027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).