tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate

C17H22BrFN2O3 — CID 56545526

IUPACtert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H22BrFN2O3/c1-17(2,3)24-16(23)21-9-5-4-6-14(21)15(22)20-13-8-7-11(18)10-12(13)19/h7-8,10,14H,4-6,9H2,1-3H3,(H,20,22)
InChIKeyGJTASSIQTVVWNJ-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 56545526) has the molecular formula C17H22BrFN2O3 and a molecular weight of 401.28 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID56545526
Molecular FormulaC17H22BrFN2O3
Molecular Weight401.28 g/mol
Exact Mass400.08
IUPAC Nametert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H22BrFN2O3/c1-17(2,3)24-16(23)21-9-5-4-6-14(21)15(22)20-13-8-7-11(18)10-12(13)19/h7-8,10,14H,4-6,9H2,1-3H3,(H,20,22)
InChIKeyGJTASSIQTVVWNJ-UHFFFAOYSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
(2R)-N-(4-bromo-2-fluorophenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 31407732
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2R)-2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 166404912
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 5-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
CID 58287783
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
CID 151316038
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate (CID 56545526) is tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is GJTASSIQTVVWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O3/c1-17(2,3)24-16(23)21-9-5-4-6-14(21)15(22)20-13-8-7-11(18)10-12(13)19/h7-8,10,14H,4-6,9H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 401.28 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 56545526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).