tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate

C17H23BrN2O3 — CID 58423167

IUPACtert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cccc2C=O)C1
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19-13-7-5-9-20(10-13)15-12(11-21)6-4-8-14(15)18/h4,6,8,11,13H,5,7,9-10H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyCAHSFWYLIXESSJ-CYBMUJFWSA-N
MW383.29 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate (PubChem CID 58423167) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
PubChem CID58423167
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Nametert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cccc2C=O)C1
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19-13-7-5-9-20(10-13)15-12(11-21)6-4-8-14(15)18/h4,6,8,11,13H,5,7,9-10H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyCAHSFWYLIXESSJ-CYBMUJFWSA-N
XLogP3.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[1-[2-chloro-6-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
CID 91255242
tert-butyl N-[(3S)-1-(3-amino-1,2-dihydropyridin-4-yl)piperidin-3-yl]carbamate
CID 86341624
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[1-(8-bromoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133293124
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
CID 58423252
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[(3R)-1-(8-bromonaphthalene-1-carbonyl)piperidin-3-yl]carbamate
CID 171661894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate (CID 58423167) is tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cccc2C=O)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate?
The InChIKey is CAHSFWYLIXESSJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19-13-7-5-9-20(10-13)15-12(11-21)6-4-8-14(15)18/h4,6,8,11,13H,5,7,9-10H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate has a molecular weight of 383.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 58423167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).