tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate

C18H29BrN2O3 — CID 118429799

IUPACtert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(Br)cnc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29BrN2O3/c1-12(2)9-18(7,21-16(22)24-17(4,5)6)11-23-15-13(3)8-14(19)10-20-15/h8,10,12H,9,11H2,1-7H3,(H,21,22)/t18-/m0/s1
InChIKeyGYJUZDKJLHFFGE-SFHVURJKSA-N
MW401.35 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 118429799) has the molecular formula C18H29BrN2O3 and a molecular weight of 401.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID118429799
Molecular FormulaC18H29BrN2O3
Molecular Weight401.35 g/mol
Exact Mass400.14
IUPAC Nametert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(Br)cnc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29BrN2O3/c1-12(2)9-18(7,21-16(22)24-17(4,5)6)11-23-15-13(3)8-14(19)10-20-15/h8,10,12H,9,11H2,1-7H3,(H,21,22)/t18-/m0/s1
InChIKeyGYJUZDKJLHFFGE-SFHVURJKSA-N
XLogP4.86
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate (CID 118429799) is tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate is Cc1cc(Br)cnc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is GYJUZDKJLHFFGE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29BrN2O3/c1-12(2)9-18(7,21-16(22)24-17(4,5)6)11-23-15-13(3)8-14(19)10-20-15/h8,10,12H,9,11H2,1-7H3,(H,21,22)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 401.35 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 118429799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).