tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate

C18H28N4O3 — CID 154968949

IUPACtert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILES[H]/N=C1C(=C\N)/C2(CCN(C(=O)OC(C)(C)C)C2=O)CN/1C1CCCC1
InChIInChI=1S/C18H28N4O3/c1-17(2,3)25-16(24)21-9-8-18(15(21)23)11-22(12-6-4-5-7-12)14(20)13(18)10-19/h10,12,20H,4-9,11,19H2,1-3H3/b13-10+,20-14-
InChIKeySARXXZZZJSPFLK-ZXTVHIMQSA-N
MW348.45 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 154968949) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID154968949
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILES[H]/N=C1C(=C\N)/C2(CCN(C(=O)OC(C)(C)C)C2=O)CN/1C1CCCC1
InChIInChI=1S/C18H28N4O3/c1-17(2,3)25-16(24)21-9-8-18(15(21)23)11-22(12-6-4-5-7-12)14(20)13(18)10-19/h10,12,20H,4-9,11,19H2,1-3H3/b13-10+,20-14-
InChIKeySARXXZZZJSPFLK-ZXTVHIMQSA-N
XLogP2.22
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 139533484
tert-butyl 2-imino-3-methylideneazepane-1-carboxylate
CID 142348179
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 169084023
tert-butyl (8aS)-1,4-dioxo-8a-prop-2-enyl-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 170260862
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 141120401
1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one
CID 89028261
tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate
CID 142697827
tert-butyl 8-cyclohexyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 68969463
tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 174044192

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 154968949) is tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate is [H]/N=C1C(=C\N)/C2(CCN(C(=O)OC(C)(C)C)C2=O)CN/1C1CCCC1.
What is the InChIKey of tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is SARXXZZZJSPFLK-ZXTVHIMQSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-17(2,3)25-16(24)21-9-8-18(15(21)23)11-22(12-6-4-5-7-12)14(20)13(18)10-19/h10,12,20H,4-9,11,19H2,1-3H3/b13-10+,20-14-.
What are the key properties of tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9Z)-9-(aminomethylidene)-7-cyclopentyl-8-imino-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 154968949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).