tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate

C17H25BrN2O2 — CID 174459156

IUPACtert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(Br)c2)CC1N
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-8-7-13(11-15(20)19)9-12-5-4-6-14(18)10-12/h4-6,10,13,15H,7-9,11,19H2,1-3H3
InChIKeyHRPKUMXUWRMXBK-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.92
Rot. Bonds2

About tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate

tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate (PubChem CID 174459156) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate
PubChem CID174459156
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nametert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(Br)c2)CC1N
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-8-7-13(11-15(20)19)9-12-5-4-6-14(18)10-12/h4-6,10,13,15H,7-9,11,19H2,1-3H3
InChIKeyHRPKUMXUWRMXBK-UHFFFAOYSA-N
XLogP3.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885486
tert-butyl 2-amino-4-[(2-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 174446058
tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 170200633
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 153382023
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461473
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate (CID 174459156) is tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(Br)c2)CC1N.
What is the InChIKey of tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is HRPKUMXUWRMXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-8-7-13(11-15(20)19)9-12-5-4-6-14(18)10-12/h4-6,10,13,15H,7-9,11,19H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 174459156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).