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

C15H23BrN2O3 — CID 72659489

IUPACtert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate
SMILESCOCCCC(NC(=O)OC(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C15H23BrN2O3/c1-15(2,3)21-14(19)18-12(8-6-10-20-4)11-7-5-9-13(16)17-11/h5,7,9,12H,6,8,10H2,1-4H3,(H,18,19)
InChIKeyIUWZXLNFSFHAFQ-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.84
Rot. Bonds6

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

tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate (PubChem CID 72659489) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate
PubChem CID72659489
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Nametert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate
SMILESCOCCCC(NC(=O)OC(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C15H23BrN2O3/c1-15(2,3)21-14(19)18-12(8-6-10-20-4)11-7-5-9-13(16)17-11/h5,7,9,12H,6,8,10H2,1-4H3,(H,18,19)
InChIKeyIUWZXLNFSFHAFQ-UHFFFAOYSA-N
XLogP3.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate
CID 72659497
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-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 59315610
tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate
CID 58201343
tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
CID 90434725
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
(2S,3R)-3-hydroxy-3-(6-methoxy-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458291
tert-butyl N-[(2R)-1-[[2-(6-bromo-2-pyridinyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 58706929
[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate
CID 95772717
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate (CID 72659489) is tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate is COCCCC(NC(=O)OC(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate?
The InChIKey is IUWZXLNFSFHAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-15(2,3)21-14(19)18-12(8-6-10-20-4)11-7-5-9-13(16)17-11/h5,7,9,12H,6,8,10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate?
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate has a molecular weight of 359.26 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 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-methoxybutyl]carbamate is sourced from PubChem (CID 72659489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).