tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate

C19H31N3O3 — CID 174179086

IUPACtert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate
SMILESCc1nc(CCCCN2CCN(C(=O)OC(C)(C)C)CC2)ccc1O
InChIInChI=1S/C19H31N3O3/c1-15-17(23)9-8-16(20-15)7-5-6-10-21-11-13-22(14-12-21)18(24)25-19(2,3)4/h8-9,23H,5-7,10-14H2,1-4H3
InChIKeyYJSJCWLCKBFZNJ-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate

tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate (PubChem CID 174179086) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate
PubChem CID174179086
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate
SMILESCc1nc(CCCCN2CCN(C(=O)OC(C)(C)C)CC2)ccc1O
InChIInChI=1S/C19H31N3O3/c1-15-17(23)9-8-16(20-15)7-5-6-10-21-11-13-22(14-12-21)18(24)25-19(2,3)4/h8-9,23H,5-7,10-14H2,1-4H3
InChIKeyYJSJCWLCKBFZNJ-UHFFFAOYSA-N
XLogP2.97
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
CID 112717934
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 112718187
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
CID 172908006
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
CID 58575809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate (CID 174179086) is tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate is Cc1nc(CCCCN2CCN(C(=O)OC(C)(C)C)CC2)ccc1O.
What is the InChIKey of tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate?
The InChIKey is YJSJCWLCKBFZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-15-17(23)9-8-16(20-15)7-5-6-10-21-11-13-22(14-12-21)18(24)25-19(2,3)4/h8-9,23H,5-7,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate is sourced from PubChem (CID 174179086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).