tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate

C23H36N2O3 — CID 175093238

IUPACtert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate
SMILESCCN(c1ccc(OC)cc1)[C@@H]1CCCC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H36N2O3/c1-6-25(18-9-11-19(27-5)12-10-18)20-8-7-13-23(20)14-16-24(17-15-23)21(26)28-22(2,3)4/h9-12,20H,6-8,13-17H2,1-5H3/t20-/m1/s1
InChIKeyATEVZHBYODXROR-HXUWFJFHSA-N
MW388.55 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 175093238) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID175093238
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Nametert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate
SMILESCCN(c1ccc(OC)cc1)[C@@H]1CCCC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H36N2O3/c1-6-25(18-9-11-19(27-5)12-10-18)20-8-7-13-23(20)14-16-24(17-15-23)21(26)28-22(2,3)4/h9-12,20H,6-8,13-17H2,1-5H3/t20-/m1/s1
InChIKeyATEVZHBYODXROR-HXUWFJFHSA-N
XLogP5.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 10-[(4-methoxyphenyl)methylamino]-8-azaspiro[4.5]decane-8-carboxylate
CID 118238217
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 156626504
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate
CID 22557910
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate
CID 91269871
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
tert-butyl (5S,9S)-9-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 124555987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate (CID 175093238) is tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate is CCN(c1ccc(OC)cc1)[C@@H]1CCCC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is ATEVZHBYODXROR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-6-25(18-9-11-19(27-5)12-10-18)20-8-7-13-23(20)14-16-24(17-15-23)21(26)28-22(2,3)4/h9-12,20H,6-8,13-17H2,1-5H3/t20-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 388.55 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(N-ethyl-4-methoxyanilino)-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 175093238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).