tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate

C21H29N3O5 — CID 53484362

IUPACtert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESCOc1ccc(CO/N=C/C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1
InChIInChI=1S/C21H29N3O5/c1-20(2,3)29-19(26)23-10-9-21(13-23)14-24(15-21)18(25)11-22-28-12-16-5-7-17(27-4)8-6-16/h5-8,11H,9-10,12-15H2,1-4H3/b22-11+
InChIKeyPQVFSPUJECZJJY-SSDVNMTOSA-N
MW403.48 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate

tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 53484362) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
PubChem CID53484362
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESCOc1ccc(CO/N=C/C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1
InChIInChI=1S/C21H29N3O5/c1-20(2,3)29-19(26)23-10-9-21(13-23)14-24(15-21)18(25)11-22-28-12-16-5-7-17(27-4)8-6-16/h5-8,11H,9-10,12-15H2,1-4H3/b22-11+
InChIKeyPQVFSPUJECZJJY-SSDVNMTOSA-N
XLogP2.67
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 156636865
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 165153664
2-O-tert-butyl 7-O-(5-methoxy-2-pyridinyl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate
CID 90068547
tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 58438449
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293
tert-butyl (5R)-7-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 166116219
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?
The IUPAC name of tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 53484362) is tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate is COc1ccc(CO/N=C/C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1.
What is the InChIKey of tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?
The InChIKey is PQVFSPUJECZJJY-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-20(2,3)29-19(26)23-10-9-21(13-23)14-24(15-21)18(25)11-22-28-12-16-5-7-17(27-4)8-6-16/h5-8,11H,9-10,12-15H2,1-4H3/b22-11+.
What are the key properties of tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?
tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 53484362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).