tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate

C25H35BrN4O5 — CID 157141202

IUPACtert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)nc1.C[C@H](NC(=O)OC(C)(C)C)c1ccc(C=O)nc1
InChIInChI=1S/C13H18N2O3.C12H17BrN2O2/c1-9(15-12(17)18-13(2,3)4)10-5-6-11(8-16)14-7-10;1-8(9-5-6-10(13)14-7-9)15-11(16)17-12(2,3)4/h5-9H,1-4H3,(H,15,17);5-8H,1-4H3,(H,15,16)/t9-;8-/m00/s1
InChIKeyAKFBHQBISXVALL-PVSSEACSSA-N
MW551.48 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate (PubChem CID 157141202) has the molecular formula C25H35BrN4O5 and a molecular weight of 551.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate
PubChem CID157141202
Molecular FormulaC25H35BrN4O5
Molecular Weight551.48 g/mol
Exact Mass550.18
IUPAC Nametert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)nc1.C[C@H](NC(=O)OC(C)(C)C)c1ccc(C=O)nc1
InChIInChI=1S/C13H18N2O3.C12H17BrN2O2/c1-9(15-12(17)18-13(2,3)4)10-5-6-11(8-16)14-7-10;1-8(9-5-6-10(13)14-7-9)15-11(16)17-12(2,3)4/h5-9H,1-4H3,(H,15,17);5-8H,1-4H3,(H,15,16)/t9-;8-/m00/s1
InChIKeyAKFBHQBISXVALL-PVSSEACSSA-N
XLogP5.91
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid
CID 139530984
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamate
CID 146398960
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate
CID 155595623
methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 176904641
tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
CID 134274886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate (CID 157141202) is tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)nc1.C[C@H](NC(=O)OC(C)(C)C)c1ccc(C=O)nc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate?
The InChIKey is AKFBHQBISXVALL-PVSSEACSSA-N. The full InChI is InChI=1S/C13H18N2O3.C12H17BrN2O2/c1-9(15-12(17)18-13(2,3)4)10-5-6-11(8-16)14-7-10;1-8(9-5-6-10(13)14-7-9)15-11(16)17-12(2,3)4/h5-9H,1-4H3,(H,15,17);5-8H,1-4H3,(H,15,16)/t9-;8-/m00/s1.
What are the key properties of tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate has a molecular weight of 551.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate is sourced from PubChem (CID 157141202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).