tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride

C15H22ClN3O3 — CID 175531305

IUPACtert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cn2)CC1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)10-16-13;/h4-5,10-11H,6-9H2,1-3H3;1H
InChIKeyZEDCFIKWZFCDSK-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride

tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride (PubChem CID 175531305) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
PubChem CID175531305
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nametert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cn2)CC1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)10-16-13;/h4-5,10-11H,6-9H2,1-3H3;1H
InChIKeyZEDCFIKWZFCDSK-UHFFFAOYSA-N
XLogP2.37
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
tert-butyl 4-[5-(1-propylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541695
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride (CID 175531305) is tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cn2)CC1.Cl.
What is the InChIKey of tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is ZEDCFIKWZFCDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)10-16-13;/h4-5,10-11H,6-9H2,1-3H3;1H.
What are the key properties of tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride?
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 175531305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).