tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate

C16H21BrFN3O3 — CID 134418918

IUPACtert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)Nc2ccc(Br)cn2)C1
InChIInChI=1S/C16H21BrFN3O3/c1-15(2,3)24-14(23)21-8-4-7-16(18,10-21)13(22)20-12-6-5-11(17)9-19-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,20,22)/t16-/m1/s1
InChIKeyFJJBUIWTLHHECZ-MRXNPFEDSA-N
MW402.26 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 134418918) has the molecular formula C16H21BrFN3O3 and a molecular weight of 402.26 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
PubChem CID134418918
Molecular FormulaC16H21BrFN3O3
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Nametert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)Nc2ccc(Br)cn2)C1
InChIInChI=1S/C16H21BrFN3O3/c1-15(2,3)24-14(23)21-8-4-7-16(18,10-21)13(22)20-12-6-5-11(17)9-19-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,20,22)/t16-/m1/s1
InChIKeyFJJBUIWTLHHECZ-MRXNPFEDSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134398023
tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 142318569
tert-butyl (3S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171663321
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 139301687
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663316
tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663318
N'-(5-bromo-2-pyridinyl)oxamide;tert-butyl carbamate;1-piperidin-1-ylethanone
CID 143305467
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 4-(aminomethyl)-4-[(5-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322318
tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate
CID 151994953

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate (CID 134418918) is tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)Nc2ccc(Br)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is FJJBUIWTLHHECZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21BrFN3O3/c1-15(2,3)24-14(23)21-8-4-7-16(18,10-21)13(22)20-12-6-5-11(17)9-19-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,20,22)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 402.26 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 134418918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).