2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid

C17H23ClFN3O4 — CID 135157985

IUPAC2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c(F)cc(C(=O)O)c(N)c2Cl)CC1
InChIInChI=1S/C17H23ClFN3O4/c1-17(2,3)26-16(25)22-6-4-21(5-7-22)9-11-12(19)8-10(15(23)24)14(20)13(11)18/h8H,4-7,9,20H2,1-3H3,(H,23,24)
InChIKeyXWZZNAQMMHKVGK-UHFFFAOYSA-N
MW387.84 g/mol
LogP2.81
Rot. Bonds3

About 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid

2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 135157985) has the molecular formula C17H23ClFN3O4 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID135157985
Molecular FormulaC17H23ClFN3O4
Molecular Weight387.84 g/mol
Exact Mass387.14
IUPAC Name2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c(F)cc(C(=O)O)c(N)c2Cl)CC1
InChIInChI=1S/C17H23ClFN3O4/c1-17(2,3)26-16(25)22-6-4-21(5-7-22)9-11-12(19)8-10(15(23)24)14(20)13(11)18/h8H,4-7,9,20H2,1-3H3,(H,23,24)
InChIKeyXWZZNAQMMHKVGK-UHFFFAOYSA-N
XLogP2.81
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid 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 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine
CID 158284628
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (CID 135157985) is 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N1CCN(Cc2c(F)cc(C(=O)O)c(N)c2Cl)CC1.
What is the InChIKey of 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is XWZZNAQMMHKVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O4/c1-17(2,3)26-16(25)22-6-4-21(5-7-22)9-11-12(19)8-10(15(23)24)14(20)13(11)18/h8H,4-7,9,20H2,1-3H3,(H,23,24).
What are the key properties of 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 387.84 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135157985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).