tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate

C20H23BrN2O3 — CID 99646792

IUPACtert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
SMILESCc1cc(C)cc(C(=O)[C@H](Br)c2ccnc(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C20H23BrN2O3/c1-12-8-13(2)10-15(9-12)18(24)17(21)14-6-7-22-16(11-14)23-19(25)26-20(3,4)5/h6-11,17H,1-5H3,(H,22,23,25)/t17-/m1/s1
InChIKeyOHBFEXWAUNRFJV-QGZVFWFLSA-N
MW419.32 g/mol
LogP5.36
Rot. Bonds4

About tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate (PubChem CID 99646792) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
PubChem CID99646792
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Nametert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
SMILESCc1cc(C)cc(C(=O)[C@H](Br)c2ccnc(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C20H23BrN2O3/c1-12-8-13(2)10-15(9-12)18(24)17(21)14-6-7-22-16(11-14)23-19(25)26-20(3,4)5/h6-11,17H,1-5H3,(H,22,23,25)/t17-/m1/s1
InChIKeyOHBFEXWAUNRFJV-QGZVFWFLSA-N
XLogP5.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate (CID 99646792) is tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate is Cc1cc(C)cc(C(=O)[C@H](Br)c2ccnc(NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
The InChIKey is OHBFEXWAUNRFJV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-12-8-13(2)10-15(9-12)18(24)17(21)14-6-7-22-16(11-14)23-19(25)26-20(3,4)5/h6-11,17H,1-5H3,(H,22,23,25)/t17-/m1/s1.
What are the key properties of tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate has a molecular weight of 419.32 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 99646792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).