tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate

C15H22N4O3 — CID 124502961

IUPACtert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(/C=N\O)cn2)CC1
InChIInChI=1S/C15H22N4O3/c1-15(2,3)22-14(20)19-8-6-18(7-9-19)13-5-4-12(10-16-13)11-17-21/h4-5,10-11,21H,6-9H2,1-3H3/b17-11-
InChIKeyAEMGVLUIEGKOLJ-BOPFTXTBSA-N
MW306.37 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 124502961) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID124502961
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Nametert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(/C=N\O)cn2)CC1
InChIInChI=1S/C15H22N4O3/c1-15(2,3)22-14(20)19-8-6-18(7-9-19)13-5-4-12(10-16-13)11-17-21/h4-5,10-11,21H,6-9H2,1-3H3/b17-11-
InChIKeyAEMGVLUIEGKOLJ-BOPFTXTBSA-N
XLogP1.95
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
(NZ)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]hydroxylamine
CID 124502943
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate
CID 58079778
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-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate
CID 167439824
tert-butyl 4-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 166113298
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate (CID 124502961) is tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(/C=N\O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AEMGVLUIEGKOLJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-15(2,3)22-14(20)19-8-6-18(7-9-19)13-5-4-12(10-16-13)11-17-21/h4-5,10-11,21H,6-9H2,1-3H3/b17-11-.
What are the key properties of tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 124502961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).