tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane

C19H31BrClN3O3 — CID 176676781

IUPACtert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane
SMILESCC.COCCN1CCN(C(=O)OC(C)(C)C)CC1c1cc(Cl)nc(Br)c1
InChIInChI=1S/C17H25BrClN3O3.C2H6/c1-17(2,3)25-16(23)22-6-5-21(7-8-24-4)13(11-22)12-9-14(18)20-15(19)10-12;1-2/h9-10,13H,5-8,11H2,1-4H3;1-2H3
InChIKeyYVFUWGRIYBDKMD-UHFFFAOYSA-N
MW464.83 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane

tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane (PubChem CID 176676781) has the molecular formula C19H31BrClN3O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane
PubChem CID176676781
Molecular FormulaC19H31BrClN3O3
Molecular Weight464.83 g/mol
Exact Mass463.12
IUPAC Nametert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane
SMILESCC.COCCN1CCN(C(=O)OC(C)(C)C)CC1c1cc(Cl)nc(Br)c1
InChIInChI=1S/C17H25BrClN3O3.C2H6/c1-17(2,3)25-16(23)22-6-5-21(7-8-24-4)13(11-22)12-9-14(18)20-15(19)10-12;1-2/h9-10,13H,5-8,11H2,1-4H3;1-2H3
InChIKeyYVFUWGRIYBDKMD-UHFFFAOYSA-N
XLogP4.76
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol
CID 176677084
tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 176590775
tert-butyl 3-(4-ethylphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 119037964
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183
tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 138583397
tert-butyl (3R)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-pyridin-4-ylpiperazine-1-carboxylate
CID 100765596
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylpiperazine-1-carboxylate
CID 58007307
tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
CID 104647280
tert-butyl 4-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 88860765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane (CID 176676781) is tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane is CC.COCCN1CCN(C(=O)OC(C)(C)C)CC1c1cc(Cl)nc(Br)c1.
What is the InChIKey of tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane?
The InChIKey is YVFUWGRIYBDKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClN3O3.C2H6/c1-17(2,3)25-16(23)22-6-5-21(7-8-24-4)13(11-22)12-9-14(18)20-15(19)10-12;1-2/h9-10,13H,5-8,11H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane?
tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane has a molecular weight of 464.83 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane is sourced from PubChem (CID 176676781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).