tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate

C16H23BrFN3O3 — CID 175497460

IUPACtert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(COCc2nc(Br)ccc2F)C1
InChIInChI=1S/C16H23BrFN3O3/c1-16(2,3)24-15(22)21-7-6-19-11(8-21)9-23-10-13-12(18)4-5-14(17)20-13/h4-5,11,19H,6-10H2,1-3H3
InChIKeyYKPSDXUPKFQRCX-UHFFFAOYSA-N
MW404.28 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate

tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate (PubChem CID 175497460) has the molecular formula C16H23BrFN3O3 and a molecular weight of 404.28 g/mol. Its IUPAC name is tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate
PubChem CID175497460
Molecular FormulaC16H23BrFN3O3
Molecular Weight404.28 g/mol
Exact Mass403.09
IUPAC Nametert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(COCc2nc(Br)ccc2F)C1
InChIInChI=1S/C16H23BrFN3O3/c1-16(2,3)24-15(22)21-7-6-19-11(8-21)9-23-10-13-12(18)4-5-14(17)20-13/h4-5,11,19H,6-10H2,1-3H3
InChIKeyYKPSDXUPKFQRCX-UHFFFAOYSA-N
XLogP2.71
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 177274300
tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate
CID 59324865
tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
CID 177261992
tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 66769790
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 162361664
tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 58284918
tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate
CID 70279282
4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
CID 155684227
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate (CID 175497460) is tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(COCc2nc(Br)ccc2F)C1.
What is the InChIKey of tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate?
The InChIKey is YKPSDXUPKFQRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN3O3/c1-16(2,3)24-15(22)21-7-6-19-11(8-21)9-23-10-13-12(18)4-5-14(17)20-13/h4-5,11,19H,6-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate?
tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate has a molecular weight of 404.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate is sourced from PubChem (CID 175497460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).