tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate

C24H30Cl2N2O2 — CID 175933152

IUPACtert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H30Cl2N2O2/c1-16-15-28(23(29)30-24(3,4)5)17(2)14-27(16)22(18-6-10-20(25)11-7-18)19-8-12-21(26)13-9-19/h6-13,16-17,22H,14-15H2,1-5H3/t16-,17-/m0/s1
InChIKeyNDXRMEFECFLUSF-IRXDYDNUSA-N
MW449.42 g/mol
LogP6.41
Rot. Bonds3

About tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175933152) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID175933152
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Nametert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H30Cl2N2O2/c1-16-15-28(23(29)30-24(3,4)5)17(2)14-27(16)22(18-6-10-20(25)11-7-18)19-8-12-21(26)13-9-19/h6-13,16-17,22H,14-15H2,1-5H3/t16-,17-/m0/s1
InChIKeyNDXRMEFECFLUSF-IRXDYDNUSA-N
XLogP6.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,5R)-4-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445617
tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
CID 170445631
tert-butyl (2S,5S)-4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933156
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933144
3-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 146466489
tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate
CID 177060354
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
(2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid
CID 169089681
5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158002152
(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
CID 66845289

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate (CID 175933152) is tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is NDXRMEFECFLUSF-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-16-15-28(23(29)30-24(3,4)5)17(2)14-27(16)22(18-6-10-20(25)11-7-18)19-8-12-21(26)13-9-19/h6-13,16-17,22H,14-15H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 449.42 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175933152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).