tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate

C14H21BrN2O3 — CID 72659497

IUPACtert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCO)c1cccc(Br)n1
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)20-13(19)17-11(7-5-9-18)10-6-4-8-12(15)16-10/h4,6,8,11,18H,5,7,9H2,1-3H3,(H,17,19)
InChIKeyQKRLCPNRWVSPDF-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate

tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate (PubChem CID 72659497) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate
PubChem CID72659497
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Nametert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCO)c1cccc(Br)n1
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)20-13(19)17-11(7-5-9-18)10-6-4-8-12(15)16-10/h4,6,8,11,18H,5,7,9H2,1-3H3,(H,17,19)
InChIKeyQKRLCPNRWVSPDF-UHFFFAOYSA-N
XLogP3.18
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate
CID 72659489
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
CID 170577042
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate
CID 58201343
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[(2R)-1-[[2-(6-bromo-2-pyridinyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 58706929
tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate
CID 153448498
[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 59315610
tert-butyl N-[(1S)-1-(furan-2-yl)-3-hydroxypropyl]carbamate
CID 50941092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate (CID 72659497) is tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate is CC(C)(C)OC(=O)NC(CCCO)c1cccc(Br)n1.
What is the InChIKey of tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate?
The InChIKey is QKRLCPNRWVSPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-14(2,3)20-13(19)17-11(7-5-9-18)10-6-4-8-12(15)16-10/h4,6,8,11,18H,5,7,9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate?
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate has a molecular weight of 345.24 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 72659497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).