tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate

C18H27BrN2O2 — CID 107572267

IUPACtert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
SMILESCc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)cc(C)c1Br
InChIInChI=1S/C18H27BrN2O2/c1-12-9-15(10-13(2)16(12)19)20-14-7-6-8-21(11-14)17(22)23-18(3,4)5/h9-10,14,20H,6-8,11H2,1-5H3
InChIKeyUEHYTCMSGIHXCI-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.88
Rot. Bonds2

About tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate

tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate (PubChem CID 107572267) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
PubChem CID107572267
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Nametert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
SMILESCc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)cc(C)c1Br
InChIInChI=1S/C18H27BrN2O2/c1-12-9-15(10-13(2)16(12)19)20-14-7-6-8-21(11-14)17(22)23-18(3,4)5/h9-10,14,20H,6-8,11H2,1-5H3
InChIKeyUEHYTCMSGIHXCI-UHFFFAOYSA-N
XLogP4.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate (CID 107572267) is tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate is Cc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)cc(C)c1Br.
What is the InChIKey of tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate?
The InChIKey is UEHYTCMSGIHXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-12-9-15(10-13(2)16(12)19)20-14-7-6-8-21(11-14)17(22)23-18(3,4)5/h9-10,14,20H,6-8,11H2,1-5H3.
What are the key properties of tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate?
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate has a molecular weight of 383.33 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 107572267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).