tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate

C20H30F2N2O2 — CID 138660190

IUPACtert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate
SMILESCc1ccc(C[C@@](C)(C(=O)OC(C)(C)C)N2CCN[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C20H30F2N2O2/c1-13-7-8-15(17(22)16(13)21)11-20(6,18(25)26-19(3,4)5)24-10-9-23-14(2)12-24/h7-8,14,23H,9-12H2,1-6H3/t14-,20-/m0/s1
InChIKeyNTNNREUYXXBSTB-XOBRGWDASA-N
MW368.47 g/mol
LogP3.21
Rot. Bonds4

About tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate

tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate (PubChem CID 138660190) has the molecular formula C20H30F2N2O2 and a molecular weight of 368.47 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate
PubChem CID138660190
Molecular FormulaC20H30F2N2O2
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nametert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate
SMILESCc1ccc(C[C@@](C)(C(=O)OC(C)(C)C)N2CCN[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C20H30F2N2O2/c1-13-7-8-15(17(22)16(13)21)11-20(6,18(25)26-19(3,4)5)24-10-9-23-14(2)12-24/h7-8,14,23H,9-12H2,1-6H3/t14-,20-/m0/s1
InChIKeyNTNNREUYXXBSTB-XOBRGWDASA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate 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 2-[(3S)-3-methylpiperazin-1-yl]acetate
CID 104976913
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
CID 114832094
tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955338
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
1-[(2-fluoro-3-methylphenyl)methyl]-3-methylpiperazine
CID 83811096
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 71432777

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate?
The IUPAC name of tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate (CID 138660190) is tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate is Cc1ccc(C[C@@](C)(C(=O)OC(C)(C)C)N2CCN[C@@H](C)C2)c(F)c1F.
What is the InChIKey of tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate?
The InChIKey is NTNNREUYXXBSTB-XOBRGWDASA-N. The full InChI is InChI=1S/C20H30F2N2O2/c1-13-7-8-15(17(22)16(13)21)11-20(6,18(25)26-19(3,4)5)24-10-9-23-14(2)12-24/h7-8,14,23H,9-12H2,1-6H3/t14-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate?
tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate has a molecular weight of 368.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2,3-difluoro-4-methylphenyl)-2-methyl-2-[(3S)-3-methylpiperazin-1-yl]propanoate is sourced from PubChem (CID 138660190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).