tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate

C16H21BrFN3O3 — CID 162526764

IUPACtert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cccc(Br)n2)[C@H](F)C1
InChIInChI=1S/C16H21BrFN3O3/c1-16(2,3)24-15(23)21-8-7-11(10(18)9-21)20-14(22)12-5-4-6-13(17)19-12/h4-6,10-11H,7-9H2,1-3H3,(H,20,22)/t10-,11-/m1/s1
InChIKeyMXDQGEUKLAQENB-GHMZBOCLSA-N
MW402.26 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 162526764) has the molecular formula C16H21BrFN3O3 and a molecular weight of 402.26 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
PubChem CID162526764
Molecular FormulaC16H21BrFN3O3
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Nametert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cccc(Br)n2)[C@H](F)C1
InChIInChI=1S/C16H21BrFN3O3/c1-16(2,3)24-15(23)21-8-7-11(10(18)9-21)20-14(22)12-5-4-6-13(17)19-12/h4-6,10-11H,7-9H2,1-3H3,(H,20,22)/t10-,11-/m1/s1
InChIKeyMXDQGEUKLAQENB-GHMZBOCLSA-N
XLogP2.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.92
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

US10689345, Example 173
CID 122598224
tert-butyl 4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 137633481
N-(1-(1-(L-alanyl)piperidin-4-yl)ethyl)-6-fluoropicolinamide
CID 132227619
Ethyl 4-(1-(6-bromo-5-fluoropicolinoyl)piperidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171665881
(R)-tert-Butyl 3-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 53256500
Ethyl 4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 31339702
Ethyl 4-[(6-methylpyridine-2-carbonyl)amino]piperidine-1-carboxylate
CID 32886364
3-bromo-N-ethyl-6-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
CID 164630367
tert-butyl (3S)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 59406916
4-(6-Fluoro-pyridine-2-carbonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 68504402
N-[2-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]ethyl]acetamide
CID 70289149
(S)-tert-butyl 1-(3-(6-bromo-5-fluoropicolinamido)pyridin-4-yl)piperidin-3-ylcarbamate
CID 86669196

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (CID 162526764) is tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cccc(Br)n2)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is MXDQGEUKLAQENB-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H21BrFN3O3/c1-16(2,3)24-15(23)21-8-7-11(10(18)9-21)20-14(22)12-5-4-6-13(17)19-12/h4-6,10-11H,7-9H2,1-3H3,(H,20,22)/t10-,11-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 402.26 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 162526764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).