[1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate

C12H17BrN2O2 — CID 175305329

IUPAC[1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)CC(OC(N)=O)c1ccc(Br)nc1
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)6-9(17-11(14)16)8-4-5-10(13)15-7-8/h4-5,7,9H,6H2,1-3H3,(H2,14,16)
InChIKeyVSFHRJDREMTSGZ-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.42
Rot. Bonds3

About [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate

[1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate (PubChem CID 175305329) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate
PubChem CID175305329
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name[1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)CC(OC(N)=O)c1ccc(Br)nc1
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)6-9(17-11(14)16)8-4-5-10(13)15-7-8/h4-5,7,9H,6H2,1-3H3,(H2,14,16)
InChIKeyVSFHRJDREMTSGZ-UHFFFAOYSA-N
XLogP3.42
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride
CID 171247483
(3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240763
ethyl (3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240758
(1R)-1-(6-bromo-3-pyridinyl)-2,2-dimethylpropan-1-amine
CID 130740917
tert-butyl (2S,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125458790
methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
CID 165494395
ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456263
ethyl (2R,3S)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456251
(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171222885
1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol
CID 166535430
1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
CID 170429929
(3R)-3-amino-3-(6-bromo-3-pyridinyl)propan-1-ol;hydrochloride
CID 171203341

Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate?
The IUPAC name of [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate (CID 175305329) is [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate is CC(C)(C)CC(OC(N)=O)c1ccc(Br)nc1.
What is the InChIKey of [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate?
The InChIKey is VSFHRJDREMTSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,3)6-9(17-11(14)16)8-4-5-10(13)15-7-8/h4-5,7,9H,6H2,1-3H3,(H2,14,16).
What are the key properties of [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate?
[1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate has a molecular weight of 301.18 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 175305329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).