1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid

C12H17BrN2O2 — CID 170429929

IUPAC1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
SMILESCC(c1ccc(Br)nc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H17BrN2O2/c1-8(9-5-6-10(13)14-7-9)15(11(16)17)12(2,3)4/h5-8H,1-4H3,(H,16,17)
InChIKeyVXPUCOZAKKPDQM-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.68
Rot. Bonds2

About 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid

1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid (PubChem CID 170429929) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
PubChem CID170429929
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
SMILESCC(c1ccc(Br)nc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H17BrN2O2/c1-8(9-5-6-10(13)14-7-9)15(11(16)17)12(2,3)4/h5-8H,1-4H3,(H,16,17)
InChIKeyVXPUCOZAKKPDQM-UHFFFAOYSA-N
XLogP3.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 67404412
[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid
CID 139530984
(1R)-1-(6-bromo-3-pyridinyl)-2,2-dimethylpropan-1-amine
CID 130740917
1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol
CID 166535430
[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 121362468
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
tert-butyl (2S,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125458790
[1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate
CID 175305329
(3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240763
tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid
CID 68687199
tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid
CID 71008717
[(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid
CID 67313911

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid?
The IUPAC name of 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid (CID 170429929) is 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid is CC(c1ccc(Br)nc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid?
The InChIKey is VXPUCOZAKKPDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(9-5-6-10(13)14-7-9)15(11(16)17)12(2,3)4/h5-8H,1-4H3,(H,16,17).
What are the key properties of 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid?
1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid has a molecular weight of 301.18 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 170429929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).