tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate

C18H26BrNO2 — CID 172993588

IUPACtert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
SMILESCc1cc(Br)cc(C2CCN(C(=O)OC(C)(C)C)CC2C)c1
InChIInChI=1S/C18H26BrNO2/c1-12-8-14(10-15(19)9-12)16-6-7-20(11-13(16)2)17(21)22-18(3,4)5/h8-10,13,16H,6-7,11H2,1-5H3
InChIKeyBTDRRDVPHWOIST-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.12
Rot. Bonds1

About tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate

tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate (PubChem CID 172993588) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
PubChem CID172993588
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Nametert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
SMILESCc1cc(Br)cc(C2CCN(C(=O)OC(C)(C)C)CC2C)c1
InChIInChI=1S/C18H26BrNO2/c1-12-8-14(10-15(19)9-12)16-6-7-20(11-13(16)2)17(21)22-18(3,4)5/h8-10,13,16H,6-7,11H2,1-5H3
InChIKeyBTDRRDVPHWOIST-UHFFFAOYSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate
CID 172992982
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687
methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate
CID 118143642
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate (CID 172993588) is tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate is Cc1cc(Br)cc(C2CCN(C(=O)OC(C)(C)C)CC2C)c1.
What is the InChIKey of tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate?
The InChIKey is BTDRRDVPHWOIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-12-8-14(10-15(19)9-12)16-6-7-20(11-13(16)2)17(21)22-18(3,4)5/h8-10,13,16H,6-7,11H2,1-5H3.
What are the key properties of tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate?
tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate has a molecular weight of 368.32 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 172993588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).