tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride

C16H22ClN3O3 — CID 146021727

IUPACtert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride
SMILESCC(C)(C)OC(=O)C1CC(=NNC(=O)C[n+]2ccccc2)C1.[Cl-]
InChIInChI=1S/C16H21N3O3.ClH/c1-16(2,3)22-15(21)12-9-13(10-12)17-18-14(20)11-19-7-5-4-6-8-19;/h4-8,12H,9-11H2,1-3H3;1H/b17-13-;
InChIKeyCTPGCDAKKBQKOT-VSORCOHTSA-N
MW339.82 g/mol
LogP-1.80
Rot. Bonds4

About tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride

tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride (PubChem CID 146021727) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride.

Molecular Properties

Compound Nametert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride
PubChem CID146021727
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Nametert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride
SMILESCC(C)(C)OC(=O)C1CC(=NNC(=O)C[n+]2ccccc2)C1.[Cl-]
InChIInChI=1S/C16H21N3O3.ClH/c1-16(2,3)22-15(21)12-9-13(10-12)17-18-14(20)11-19-7-5-4-6-8-19;/h4-8,12H,9-11H2,1-3H3;1H/b17-13-;
InChIKeyCTPGCDAKKBQKOT-VSORCOHTSA-N
XLogP-1.80
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 5-1.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride
CID 146021715
N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide
CID 146021718
tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate
CID 130475858
N-[(E)-2,3-dihydroinden-1-ylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 6085414
N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 2321367
N-[1-(2-chlorophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506221
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl cyclopropanecarboxylate
CID 157212632
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate
CID 4506218
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 132933007
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 6132667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride?
The IUPAC name of tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride (CID 146021727) is tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride.
What is the SMILES notation for tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride?
The canonical SMILES for tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride is CC(C)(C)OC(=O)C1CC(=NNC(=O)C[n+]2ccccc2)C1.[Cl-].
What is the InChIKey of tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride?
The InChIKey is CTPGCDAKKBQKOT-VSORCOHTSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c1-16(2,3)22-15(21)12-9-13(10-12)17-18-14(20)11-19-7-5-4-6-8-19;/h4-8,12H,9-11H2,1-3H3;1H/b17-13-;.
What are the key properties of tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride?
tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride has a molecular weight of 339.82 g/mol, XLogP of -1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride is sourced from PubChem (CID 146021727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).