tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate

C19H29BrN2O2 — CID 170919239

IUPACtert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
SMILESCc1cc(CN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc(C)c1Br
InChIInChI=1S/C19H29BrN2O2/c1-13-9-15(10-14(2)17(13)20)11-22-8-6-7-16(12-22)21-18(23)24-19(3,4)5/h9-10,16H,6-8,11-12H2,1-5H3,(H,21,23)/t16-/m1/s1
InChIKeyOELXQOYVLWWGPG-MRXNPFEDSA-N
MW397.36 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate (PubChem CID 170919239) has the molecular formula C19H29BrN2O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
PubChem CID170919239
Molecular FormulaC19H29BrN2O2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Nametert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
SMILESCc1cc(CN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc(C)c1Br
InChIInChI=1S/C19H29BrN2O2/c1-13-9-15(10-14(2)17(13)20)11-22-8-6-7-16(12-22)21-18(23)24-19(3,4)5/h9-10,16H,6-8,11-12H2,1-5H3,(H,21,23)/t16-/m1/s1
InChIKeyOELXQOYVLWWGPG-MRXNPFEDSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 173262621
tert-butyl N-[(3R)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913899
tert-butyl N-[(3S)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913898
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735
tert-butyl N-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamate
CID 97174124
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
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tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
methyl-methylidene-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phosphanium
CID 90806359
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
CID 99834176
tert-butyl N-[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]carbamate
CID 171852591
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate (CID 170919239) is tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate is Cc1cc(CN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc(C)c1Br.
What is the InChIKey of tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate?
The InChIKey is OELXQOYVLWWGPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29BrN2O2/c1-13-9-15(10-14(2)17(13)20)11-22-8-6-7-16(12-22)21-18(23)24-19(3,4)5/h9-10,16H,6-8,11-12H2,1-5H3,(H,21,23)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate has a molecular weight of 397.36 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 170919239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).