tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate

C21H31BrN2O3 — CID 71632837

IUPACtert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1ccc(Br)cc1)C(=O)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31BrN2O3/c1-15(2)24(14-16-9-11-17(22)12-10-16)19(25)18-8-6-7-13-23(18)20(26)27-21(3,4)5/h9-12,15,18H,6-8,13-14H2,1-5H3
InChIKeyNTSIYNMLDIYRGQ-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate

tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (PubChem CID 71632837) has the molecular formula C21H31BrN2O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
PubChem CID71632837
Molecular FormulaC21H31BrN2O3
Molecular Weight439.39 g/mol
Exact Mass438.15
IUPAC Nametert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1ccc(Br)cc1)C(=O)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31BrN2O3/c1-15(2)24(14-16-9-11-17(22)12-10-16)19(25)18-8-6-7-13-23(18)20(26)27-21(3,4)5/h9-12,15,18H,6-8,13-14H2,1-5H3
InChIKeyNTSIYNMLDIYRGQ-UHFFFAOYSA-N
XLogP4.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174826
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177305
tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173138
tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 87127388
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate
CID 58316016
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (CID 71632837) is tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is CC(C)N(Cc1ccc(Br)cc1)C(=O)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is NTSIYNMLDIYRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O3/c1-15(2)24(14-16-9-11-17(22)12-10-16)19(25)18-8-6-7-13-23(18)20(26)27-21(3,4)5/h9-12,15,18H,6-8,13-14H2,1-5H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 439.39 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 71632837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).