tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate

C22H30ClF3N2O2 — CID 170445595

IUPACtert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(c1ccc(Cl)c(F)c1)C1CC(F)(F)C1
InChIInChI=1S/C22H30ClF3N2O2/c1-13-12-28(20(29)30-21(3,4)5)14(2)11-27(13)19(16-9-22(25,26)10-16)15-6-7-17(23)18(24)8-15/h6-8,13-14,16,19H,9-12H2,1-5H3/t13-,14+,19?/m1/s1
InChIKeyUDIFVYKYRNFCPJ-YCENCERGSA-N
MW446.94 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 170445595) has the molecular formula C22H30ClF3N2O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID170445595
Molecular FormulaC22H30ClF3N2O2
Molecular Weight446.94 g/mol
Exact Mass446.19
IUPAC Nametert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(c1ccc(Cl)c(F)c1)C1CC(F)(F)C1
InChIInChI=1S/C22H30ClF3N2O2/c1-13-12-28(20(29)30-21(3,4)5)14(2)11-27(13)19(16-9-22(25,26)10-16)15-6-7-17(23)18(24)8-15/h6-8,13-14,16,19H,9-12H2,1-5H3/t13-,14+,19?/m1/s1
InChIKeyUDIFVYKYRNFCPJ-YCENCERGSA-N
XLogP5.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)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,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
3-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 146466489
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate
CID 177060354
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-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 (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 140626344
tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
CID 107237052
tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933144
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate (CID 170445595) is tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(c1ccc(Cl)c(F)c1)C1CC(F)(F)C1.
What is the InChIKey of tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is UDIFVYKYRNFCPJ-YCENCERGSA-N. The full InChI is InChI=1S/C22H30ClF3N2O2/c1-13-12-28(20(29)30-21(3,4)5)14(2)11-27(13)19(16-9-22(25,26)10-16)15-6-7-17(23)18(24)8-15/h6-8,13-14,16,19H,9-12H2,1-5H3/t13-,14+,19?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 446.94 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170445595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).