tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate

C12H17BrN2O3 — CID 59843078

IUPACtert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(Br)ccc1=O
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)14-6-7-15-8-9(13)4-5-10(15)16/h4-5,8H,6-7H2,1-3H3,(H,14,17)
InChIKeyGRLZDSPGPPBLPK-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate

tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate (PubChem CID 59843078) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate
PubChem CID59843078
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nametert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(Br)ccc1=O
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)14-6-7-15-8-9(13)4-5-10(15)16/h4-5,8H,6-7H2,1-3H3,(H,14,17)
InChIKeyGRLZDSPGPPBLPK-UHFFFAOYSA-N
XLogP2.14
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-{2-[3-bromo-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]ethyl}carbamate
CID 168030586
2-(5-Bromo-2-oxo-1-pyridinyl)ethylcarbamic acid
CID 69233778
tert-Butyl N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)carbamate
CID 84559180
tert-butyl N-[2-(2-oxo-1-pyridinyl)ethyl]carbamate
CID 90196242
tert-butyl N-[2-(4-iodo-2-oxo-1-pyridinyl)ethyl]carbamate
CID 90316027
Tert-butyl 5-bromo-1-methyl-2-oxo-1,2-dihydropyridin-3-ylcarbamate
CID 118022092
tert-butyl (2-(4-methyl-2-oxopyridin-1(2H)-yl)ethyl)carbamate
CID 123406819
tert-butyl (2-(3-amino-2-oxopyridin-1(2H)-yl)ethyl)carbamate
CID 138585510
tert-butyl N-[2-(2-methyl-6-oxo-1-pyridinyl)ethyl]carbamate
CID 139516943
tert-butyl N-[2-(5-methyl-2-oxo-1-pyridinyl)ethyl]carbamate
CID 139517021
tert-butyl (2-(3-methyl-2-oxopyridin-1(2H)-yl)ethyl)carbamate
CID 139517030
tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate
CID 141049247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate (CID 59843078) is tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(Br)ccc1=O.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate?
The InChIKey is GRLZDSPGPPBLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)14-6-7-15-8-9(13)4-5-10(15)16/h4-5,8H,6-7H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate?
tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate has a molecular weight of 317.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]carbamate is sourced from PubChem (CID 59843078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).