tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate

C17H22BrNO3 — CID 124678845

IUPACtert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)[C@@H](Cc2cccc(Br)c2)C1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-8-7-15(20)13(11-19)9-12-5-4-6-14(18)10-12/h4-6,10,13H,7-9,11H2,1-3H3/t13-/m0/s1
InChIKeyUTADSQVKICTQEX-ZDUSSCGKSA-N
MW368.27 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate

tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate (PubChem CID 124678845) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
PubChem CID124678845
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nametert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)[C@@H](Cc2cccc(Br)c2)C1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-8-7-15(20)13(11-19)9-12-5-4-6-14(18)10-12/h4-6,10,13H,7-9,11H2,1-3H3/t13-/m0/s1
InChIKeyUTADSQVKICTQEX-ZDUSSCGKSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate
CID 146286050
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 121369143
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate (CID 124678845) is tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)[C@@H](Cc2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is UTADSQVKICTQEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-8-7-15(20)13(11-19)9-12-5-4-6-14(18)10-12/h4-6,10,13H,7-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate?
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 124678845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).