tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate

C18H25BrN2O3 — CID 58316016

IUPACtert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1cc(Br)ccc1N
InChIInChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-9-5-4-6-15(21)16(22)11-12-10-13(19)7-8-14(12)20/h7-8,10,15H,4-6,9,11,20H2,1-3H3/t15-/m0/s1
InChIKeyCKYRNSQMJRRJAH-HNNXBMFYSA-N
MW397.31 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate (PubChem CID 58316016) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate
PubChem CID58316016
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nametert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1cc(Br)ccc1N
InChIInChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-9-5-4-6-15(21)16(22)11-12-10-13(19)7-8-14(12)20/h7-8,10,15H,4-6,9,11,20H2,1-3H3/t15-/m0/s1
InChIKeyCKYRNSQMJRRJAH-HNNXBMFYSA-N
XLogP3.93
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 123642469
tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate
CID 58427205
tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate
CID 66968171
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344
tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177305
tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate
CID 91212073

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate (CID 58316016) is tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1cc(Br)ccc1N.
What is the InChIKey of tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate?
The InChIKey is CKYRNSQMJRRJAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-9-5-4-6-15(21)16(22)11-12-10-13(19)7-8-14(12)20/h7-8,10,15H,4-6,9,11,20H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58316016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).