tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate

C15H22ClN5O3 — CID 87622220

IUPACtert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(/C(N)=N/O)cc2Cl)CC1
InChIInChI=1S/C15H22ClN5O3/c1-15(2,3)24-14(22)21-6-4-20(5-7-21)13-11(16)8-10(9-18-13)12(17)19-23/h8-9,23H,4-7H2,1-3H3,(H2,17,19)
InChIKeyYPNUPLLTNQBMFO-UHFFFAOYSA-N
MW355.83 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 87622220) has the molecular formula C15H22ClN5O3 and a molecular weight of 355.83 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID87622220
Molecular FormulaC15H22ClN5O3
Molecular Weight355.83 g/mol
Exact Mass355.14
IUPAC Nametert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(/C(N)=N/O)cc2Cl)CC1
InChIInChI=1S/C15H22ClN5O3/c1-15(2,3)24-14(22)21-6-4-20(5-7-21)13-11(16)8-10(9-18-13)12(17)19-23/h8-9,23H,4-7H2,1-3H3,(H2,17,19)
InChIKeyYPNUPLLTNQBMFO-UHFFFAOYSA-N
XLogP1.89
TPSA104.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 87622220) is tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(/C(N)=N/O)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YPNUPLLTNQBMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O3/c1-15(2,3)24-14(22)21-6-4-20(5-7-21)13-11(16)8-10(9-18-13)12(17)19-23/h8-9,23H,4-7H2,1-3H3,(H2,17,19).
What are the key properties of tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 355.83 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 87622220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).