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

C16H23ClN4O3 — CID 146021715

IUPACtert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride
SMILESCC(C)(C)OC(=O)N1CC/C(=N\NC(=O)C[n+]2ccccc2)C1.[Cl-]
InChIInChI=1S/C16H22N4O3.ClH/c1-16(2,3)23-15(22)20-10-7-13(11-20)17-18-14(21)12-19-8-5-4-6-9-19;/h4-6,8-9H,7,10-12H2,1-3H3;1H/b17-13+;
InChIKeyYOVVLLQCXGEWBK-IWSIBTJSSA-N
MW354.84 g/mol
LogP-1.91
Rot. Bonds3

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

tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride (PubChem CID 146021715) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride.

Molecular Properties

Compound Nametert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride
PubChem CID146021715
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Nametert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride
SMILESCC(C)(C)OC(=O)N1CC/C(=N\NC(=O)C[n+]2ccccc2)C1.[Cl-]
InChIInChI=1S/C16H22N4O3.ClH/c1-16(2,3)23-15(22)20-10-7-13(11-20)17-18-14(21)12-19-8-5-4-6-9-19;/h4-6,8-9H,7,10-12H2,1-3H3;1H/b17-13+;
InChIKeyYOVVLLQCXGEWBK-IWSIBTJSSA-N
XLogP-1.91
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 5-1.91
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 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride
CID 146021727
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
CID 22849736
tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
tert-butyl 4-(methylhydrazinylidene)piperidine-1-carboxylate
CID 59463664
tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
CID 11334192
tert-butyl 4-(iodosulfanylhydrazinylidene)piperidine-1-carboxylate
CID 145358824
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate
CID 159027527
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate
CID 164822270

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride?
The IUPAC name of tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride (CID 146021715) is tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride.
What is the SMILES notation for tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride?
The canonical SMILES for tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride is CC(C)(C)OC(=O)N1CC/C(=N\NC(=O)C[n+]2ccccc2)C1.[Cl-].
What is the InChIKey of tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride?
The InChIKey is YOVVLLQCXGEWBK-IWSIBTJSSA-N. The full InChI is InChI=1S/C16H22N4O3.ClH/c1-16(2,3)23-15(22)20-10-7-13(11-20)17-18-14(21)12-19-8-5-4-6-9-19;/h4-6,8-9H,7,10-12H2,1-3H3;1H/b17-13+;.
What are the key properties of tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride?
tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride has a molecular weight of 354.84 g/mol, XLogP of -1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]pyrrolidine-1-carboxylate chloride is sourced from PubChem (CID 146021715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).