tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate

C18H27BrN2O2 — CID 97056740

IUPACtert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCCc2ccccc2Br)C1
InChIInChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)21-12-6-8-15(13-21)20-11-10-14-7-4-5-9-16(14)19/h4-5,7,9,15,20H,6,8,10-13H2,1-3H3/t15-/m0/s1
InChIKeyDXNWTQGPXBXAAR-HNNXBMFYSA-N
MW383.33 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate (PubChem CID 97056740) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
PubChem CID97056740
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Nametert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCCc2ccccc2Br)C1
InChIInChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)21-12-6-8-15(13-21)20-11-10-14-7-4-5-9-16(14)19/h4-5,7,9,15,20H,6,8,10-13H2,1-3H3/t15-/m0/s1
InChIKeyDXNWTQGPXBXAAR-HNNXBMFYSA-N
XLogP3.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
CID 99853627
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 113254137
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884
tert-butyl (3S)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311882
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate (CID 97056740) is tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NCCc2ccccc2Br)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate?
The InChIKey is DXNWTQGPXBXAAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)21-12-6-8-15(13-21)20-11-10-14-7-4-5-9-16(14)19/h4-5,7,9,15,20H,6,8,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate has a molecular weight of 383.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 97056740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).