tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate

C17H23BrClNO2 — CID 164750810

IUPACtert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CCC(c2ccc(Br)c(Cl)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23BrClNO2/c1-11-5-8-15(12-6-7-13(18)14(19)9-12)20(10-11)16(21)22-17(2,3)4/h6-7,9,11,15H,5,8,10H2,1-4H3/t11-,15?/m0/s1
InChIKeyDLFAIPGGJLAVDZ-VPHXOMNUSA-N
MW388.73 g/mol
LogP5.81
Rot. Bonds1

About tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate

tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate (PubChem CID 164750810) has the molecular formula C17H23BrClNO2 and a molecular weight of 388.73 g/mol. Its IUPAC name is tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
PubChem CID164750810
Molecular FormulaC17H23BrClNO2
Molecular Weight388.73 g/mol
Exact Mass387.06
IUPAC Nametert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CCC(c2ccc(Br)c(Cl)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23BrClNO2/c1-11-5-8-15(12-6-7-13(18)14(19)9-12)20(10-11)16(21)22-17(2,3)4/h6-7,9,11,15H,5,8,10H2,1-4H3/t11-,15?/m0/s1
InChIKeyDLFAIPGGJLAVDZ-VPHXOMNUSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.73
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 175471046
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 165033779
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
CID 165080207
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl (2S,5R)-5-methyl-2-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 164752520
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate
CID 164751225
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate (CID 164750810) is tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate is C[C@H]1CCC(c2ccc(Br)c(Cl)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate?
The InChIKey is DLFAIPGGJLAVDZ-VPHXOMNUSA-N. The full InChI is InChI=1S/C17H23BrClNO2/c1-11-5-8-15(12-6-7-13(18)14(19)9-12)20(10-11)16(21)22-17(2,3)4/h6-7,9,11,15H,5,8,10H2,1-4H3/t11-,15?/m0/s1.
What are the key properties of tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate?
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate has a molecular weight of 388.73 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 164750810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).