tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate

C19H27ClN2O3 — CID 169042722

IUPACtert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27ClN2O3/c1-12(2)16-17(23)21-15(10-13-6-8-14(20)9-7-13)11-22(16)18(24)25-19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyIJJHKCOTDIXTRW-HOTGVXAUSA-N
MW366.89 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate

tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate (PubChem CID 169042722) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
PubChem CID169042722
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nametert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27ClN2O3/c1-12(2)16-17(23)21-15(10-13-6-8-14(20)9-7-13)11-22(16)18(24)25-19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyIJJHKCOTDIXTRW-HOTGVXAUSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
CID 15222507
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
CID 169321024
tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155765993
tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate
CID 126668163
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride
CID 158123338
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate (CID 169042722) is tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate is CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is IJJHKCOTDIXTRW-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-12(2)16-17(23)21-15(10-13-6-8-14(20)9-7-13)11-22(16)18(24)25-19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,21,23)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 366.89 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 169042722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).