(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide

C12H23N3O4 — CID 172983582

IUPAC(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide
SMILESCCN(/[N+]([O-])=N/OC1CCCC1)C(C)(C)C.O=C=O
InChIInChI=1S/C11H23N3O2.CO2/c1-5-13(11(2,3)4)14(15)12-16-10-8-6-7-9-10;2-1-3/h10H,5-9H2,1-4H3;/b14-12-;
InChIKeyBGMAUEMXTGVQEC-CTMPBGLUSA-N
MW273.33 g/mol
LogP2.28
Rot. Bonds4

About (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide

(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide (PubChem CID 172983582) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide.

Molecular Properties

Compound Name(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide
PubChem CID172983582
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide
SMILESCCN(/[N+]([O-])=N/OC1CCCC1)C(C)(C)C.O=C=O
InChIInChI=1S/C11H23N3O2.CO2/c1-5-13(11(2,3)4)14(15)12-16-10-8-6-7-9-10;2-1-3/h10H,5-9H2,1-4H3;/b14-12-;
InChIKeyBGMAUEMXTGVQEC-CTMPBGLUSA-N
XLogP2.28
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-[tert-butyl(ethyl)amino]-(1-cyclohexylpiperidin-4-yl)oxyimino-oxidoazanium
CID 88575351
(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
CID 54674586
(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide
CID 172935264
2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate
CID 54674907
[tert-butyl(ethyl)amino]-hydroxyimino-oxidoazanium
CID 172706340
(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358459
(Z)-[tert-butyl(methyl)amino]-(4,4-difluorocyclohexyl)oxyimino-oxidoazanium
CID 70675506
(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 57330868
(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
CID 54674746
(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 57330716
2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
CID 89421136
(Z)-[tert-butyl(methyl)amino]-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]oxyimino-oxidoazanium
CID 88890592

Frequently Asked Questions

What is the IUPAC name of (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide?
The IUPAC name of (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide (CID 172983582) is (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide.
What is the SMILES notation for (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide?
The canonical SMILES for (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide is CCN(/[N+]([O-])=N/OC1CCCC1)C(C)(C)C.O=C=O.
What is the InChIKey of (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide?
The InChIKey is BGMAUEMXTGVQEC-CTMPBGLUSA-N. The full InChI is InChI=1S/C11H23N3O2.CO2/c1-5-13(11(2,3)4)14(15)12-16-10-8-6-7-9-10;2-1-3/h10H,5-9H2,1-4H3;/b14-12-;.
What are the key properties of (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide?
(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide has a molecular weight of 273.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide is sourced from PubChem (CID 172983582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).