tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate

C20H28ClFN2O3 — CID 169115561

IUPACtert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
SMILESCC(C)C(=O)N1C[C@H](c2ccc(F)c(Cl)c2)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C20H28ClFN2O3/c1-12(2)18(25)23-11-17(14-7-8-16(22)15(21)9-14)24(10-13(23)3)19(26)27-20(4,5)6/h7-9,12-13,17H,10-11H2,1-6H3/t13-,17-/m1/s1
InChIKeyVWIOLXIUQODUGU-CXAGYDPISA-N
MW398.91 g/mol
LogP4.64
Rot. Bonds2

About tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate

tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate (PubChem CID 169115561) has the molecular formula C20H28ClFN2O3 and a molecular weight of 398.91 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
PubChem CID169115561
Molecular FormulaC20H28ClFN2O3
Molecular Weight398.91 g/mol
Exact Mass398.18
IUPAC Nametert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
SMILESCC(C)C(=O)N1C[C@H](c2ccc(F)c(Cl)c2)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C20H28ClFN2O3/c1-12(2)18(25)23-11-17(14-7-8-16(22)15(21)9-14)24(10-13(23)3)19(26)27-20(4,5)6/h7-9,12-13,17H,10-11H2,1-6H3/t13-,17-/m1/s1
InChIKeyVWIOLXIUQODUGU-CXAGYDPISA-N
XLogP4.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate with MolForge

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Related Compounds

JOH-UNI-0e1753c1-5
CID 156906481
1-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742520
DAN-LON-a5fc619e-3
CID 156907260
Ethyl 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylate
CID 783099
1-{4-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921302
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
CID 70701068
JOH-UNI-23d9e1b1-1
CID 19323676
JOH-UNI-0e1753c1-4
CID 156906480
Ethyl 4-(3-chlorobenzyl)-1-piperazinecarboxylate
CID 783157
N-{1-[(3-Chloro-2-fluorophenyl)methyl]piperidin-4-YL}-N-(oxan-4-YL)propanamide
CID 91906117
N-{[(3S,4R)-1-(3-chloro-4-fluorobenzyl)-3-(dimethylamino)hexahydro-4-pyridinyl]methyl}acetamide
CID 91920896

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate (CID 169115561) is tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate is CC(C)C(=O)N1C[C@H](c2ccc(F)c(Cl)c2)N(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate?
The InChIKey is VWIOLXIUQODUGU-CXAGYDPISA-N. The full InChI is InChI=1S/C20H28ClFN2O3/c1-12(2)18(25)23-11-17(14-7-8-16(22)15(21)9-14)24(10-13(23)3)19(26)27-20(4,5)6/h7-9,12-13,17H,10-11H2,1-6H3/t13-,17-/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate?
tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate has a molecular weight of 398.91 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 169115561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).