tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate

C19H29BrN2O2 — CID 113361622

IUPACtert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
SMILESC[C@H](NC1CCCN(C(=O)OC(C)(C)C)CC1)c1ccccc1Br
InChIInChI=1S/C19H29BrN2O2/c1-14(16-9-5-6-10-17(16)20)21-15-8-7-12-22(13-11-15)18(23)24-19(2,3)4/h5-6,9-10,14-15,21H,7-8,11-13H2,1-4H3/t14-,15?/m0/s1
InChIKeyAXTNLWAPMUFMEF-MLCCFXAWSA-N
MW397.36 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate

tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate (PubChem CID 113361622) has the molecular formula C19H29BrN2O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
PubChem CID113361622
Molecular FormulaC19H29BrN2O2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Nametert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
SMILESC[C@H](NC1CCCN(C(=O)OC(C)(C)C)CC1)c1ccccc1Br
InChIInChI=1S/C19H29BrN2O2/c1-14(16-9-5-6-10-17(16)20)21-15-8-7-12-22(13-11-15)18(23)24-19(2,3)4/h5-6,9-10,14-15,21H,7-8,11-13H2,1-4H3/t14-,15?/m0/s1
InChIKeyAXTNLWAPMUFMEF-MLCCFXAWSA-N
XLogP4.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
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tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
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tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate
CID 102613499
tert-butyl (3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 121478883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate (CID 113361622) is tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate is C[C@H](NC1CCCN(C(=O)OC(C)(C)C)CC1)c1ccccc1Br.
What is the InChIKey of tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate?
The InChIKey is AXTNLWAPMUFMEF-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H29BrN2O2/c1-14(16-9-5-6-10-17(16)20)21-15-8-7-12-22(13-11-15)18(23)24-19(2,3)4/h5-6,9-10,14-15,21H,7-8,11-13H2,1-4H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate?
tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate has a molecular weight of 397.36 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 113361622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).