tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate

C14H23BrN4O2 — CID 178013659

IUPACtert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate
SMILESCc1c(Br)nnn1[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C14H23BrN4O2/c1-9-8-11(19-10(2)12(15)16-17-19)6-7-18(9)13(20)21-14(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11-/m1/s1
InChIKeyMBSNMNRMTDEQPA-MWLCHTKSSA-N
MW359.27 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate

tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate (PubChem CID 178013659) has the molecular formula C14H23BrN4O2 and a molecular weight of 359.27 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate
PubChem CID178013659
Molecular FormulaC14H23BrN4O2
Molecular Weight359.27 g/mol
Exact Mass358.10
IUPAC Nametert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate
SMILESCc1c(Br)nnn1[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C14H23BrN4O2/c1-9-8-11(19-10(2)12(15)16-17-19)6-7-18(9)13(20)21-14(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11-/m1/s1
InChIKeyMBSNMNRMTDEQPA-MWLCHTKSSA-N
XLogP3.31
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 178013506
tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 178013756
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate
CID 142987472
tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate
CID 156889055
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171074856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate (CID 178013659) is tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate is Cc1c(Br)nnn1[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate?
The InChIKey is MBSNMNRMTDEQPA-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H23BrN4O2/c1-9-8-11(19-10(2)12(15)16-17-19)6-7-18(9)13(20)21-14(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate has a molecular weight of 359.27 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 178013659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).