tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate

C13H17BrN2O3 — CID 103774609

IUPACtert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1cccnc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrN2O3/c1-8(12(18)19-13(2,3)4)16-11(17)9-6-5-7-15-10(9)14/h5-8H,1-4H3,(H,16,17)/t8-/m1/s1
InChIKeyJQIFXGFSBCBXHE-MRVPVSSYSA-N
MW329.19 g/mol
LogP2.30
Rot. Bonds3

About tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate

tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate (PubChem CID 103774609) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate
PubChem CID103774609
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nametert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1cccnc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrN2O3/c1-8(12(18)19-13(2,3)4)16-11(17)9-6-5-7-15-10(9)14/h5-8H,1-4H3,(H,16,17)/t8-/m1/s1
InChIKeyJQIFXGFSBCBXHE-MRVPVSSYSA-N
XLogP2.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nicotinuric Acid
CID 68499
2-Bromo-N-(2-morpholinoethyl)nicotinamide
CID 46233338
SG 209
CID 134230
Glycine, N-(3-pyridinylcarbonyl)-, methyl ester
CID 521804
2-Bromo-N-(3-morpholinopropyl)nicotinamide
CID 46233404
Ethyl 4-[(5-bromopyridin-3-YL)formamido]butanoate
CID 2277148
N-[(5-bromo-3-pyridinyl)carbonyl]methionine
CID 3136476
[(Pyridine-3-carbonyl)-amino]-acetic acid ethyl ester
CID 9551630
Sodium 2-[(3-pyridinylcarbonyl)amino]propanoate
CID 23690383
methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate
CID 71659218
3-[(5-Bromo-pyridine-3-carbonyl)-amino]-propionic acid
CID 743143
N-(pyridin-3-ylcarbonyl)valine
CID 299354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate (CID 103774609) is tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate is C[C@@H](NC(=O)c1cccnc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate?
The InChIKey is JQIFXGFSBCBXHE-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(12(18)19-13(2,3)4)16-11(17)9-6-5-7-15-10(9)14/h5-8H,1-4H3,(H,16,17)/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate?
tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate has a molecular weight of 329.19 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 103774609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).