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

C18H24BrFN2O3 — CID 68540892

IUPACtert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(F)cc2Br)CC1
InChIInChI=1S/C18H24BrFN2O3/c1-18(2,3)25-17(24)22-8-6-12(7-9-22)16(23)21-11-13-4-5-14(20)10-15(13)19/h4-5,10,12H,6-9,11H2,1-3H3,(H,21,23)
InChIKeyCBGNCYBCTUTBFJ-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.85
Rot. Bonds3

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

tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 68540892) has the molecular formula C18H24BrFN2O3 and a molecular weight of 415.30 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID68540892
Molecular FormulaC18H24BrFN2O3
Molecular Weight415.30 g/mol
Exact Mass414.10
IUPAC Nametert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(F)cc2Br)CC1
InChIInChI=1S/C18H24BrFN2O3/c1-18(2,3)25-17(24)22-8-6-12(7-9-22)16(23)21-11-13-4-5-14(20)10-15(13)19/h4-5,10,12H,6-9,11H2,1-3H3,(H,21,23)
InChIKeyCBGNCYBCTUTBFJ-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 75434779
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tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
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tert-butyl N-[[(3R)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
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Tert-butyl 4-[(1-phenylethyl)carbamoyl]piperidine-1-carboxylate
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tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate
CID 102404977
Methyl 4-((2-bromobenzamido)methyl)piperidine-1-carboxylate
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Methyl 4-((3-(2-bromophenyl)propanamido)methyl)piperidine-1-carboxylate
CID 71806807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 68540892) is tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(F)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is CBGNCYBCTUTBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFN2O3/c1-18(2,3)25-17(24)22-8-6-12(7-9-22)16(23)21-11-13-4-5-14(20)10-15(13)19/h4-5,10,12H,6-9,11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 415.30 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 68540892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).