tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate

C15H19ClN4O2 — CID 162725339

IUPACtert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(C#N)c2Cl)CC1
InChIInChI=1S/C15H19ClN4O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)12-10-18-9-11(8-17)13(12)16/h9-10H,4-7H2,1-3H3
InChIKeyDHZXRAVOUHEZAC-UHFFFAOYSA-N
MW322.80 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 162725339) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
PubChem CID162725339
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Nametert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(C#N)c2Cl)CC1
InChIInChI=1S/C15H19ClN4O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)12-10-18-9-11(8-17)13(12)16/h9-10H,4-7H2,1-3H3
InChIKeyDHZXRAVOUHEZAC-UHFFFAOYSA-N
XLogP2.66
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478542
tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate
CID 167443573
tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 129011305
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate (CID 162725339) is tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cncc(C#N)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is DHZXRAVOUHEZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)12-10-18-9-11(8-17)13(12)16/h9-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 322.80 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 162725339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).