tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate

C16H24ClN3O2 — CID 77441244

IUPACtert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
SMILESCC(c1ncccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24ClN3O2/c1-12(14-13(17)6-5-7-18-14)19-8-10-20(11-9-19)15(21)22-16(2,3)4/h5-7,12H,8-11H2,1-4H3
InChIKeyJCDZNWNUJRYZDA-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate (PubChem CID 77441244) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
PubChem CID77441244
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Nametert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
SMILESCC(c1ncccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24ClN3O2/c1-12(14-13(17)6-5-7-18-14)19-8-10-20(11-9-19)15(21)22-16(2,3)4/h5-7,12H,8-11H2,1-4H3
InChIKeyJCDZNWNUJRYZDA-UHFFFAOYSA-N
XLogP3.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
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CID 104933493
tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate
CID 142599106
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
CID 156848103
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
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tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[(3-iodo-2-pyridinyl)sulfonyl]piperazine-1-carboxylate
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CID 162726086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate (CID 77441244) is tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate is CC(c1ncccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate?
The InChIKey is JCDZNWNUJRYZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-12(14-13(17)6-5-7-18-14)19-8-10-20(11-9-19)15(21)22-16(2,3)4/h5-7,12H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 77441244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).