methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate

C20H33FN2O2 — CID 122586714

IUPACmethyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1cc(N)c(N(CC(C)C)CC(C)C)cc1F
InChIInChI=1S/C20H33FN2O2/c1-7-15(8-20(24)25-6)16-9-18(22)19(10-17(16)21)23(11-13(2)3)12-14(4)5/h9-10,13-15H,7-8,11-12,22H2,1-6H3
InChIKeyLZLMOBAHXGKQDA-UHFFFAOYSA-N
MW352.49 g/mol
LogP4.58
Rot. Bonds9

About methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate

methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate (PubChem CID 122586714) has the molecular formula C20H33FN2O2 and a molecular weight of 352.49 g/mol. Its IUPAC name is methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate
PubChem CID122586714
Molecular FormulaC20H33FN2O2
Molecular Weight352.49 g/mol
Exact Mass352.25
IUPAC Namemethyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1cc(N)c(N(CC(C)C)CC(C)C)cc1F
InChIInChI=1S/C20H33FN2O2/c1-7-15(8-20(24)25-6)16-9-18(22)19(10-17(16)21)23(11-13(2)3)12-14(4)5/h9-10,13-15H,7-8,11-12,22H2,1-6H3
InChIKeyLZLMOBAHXGKQDA-UHFFFAOYSA-N
XLogP4.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
CID 122586806
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-nitrophenyl]pentanoate
CID 122586241
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate
CID 122587701
methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate
CID 122586086
2-[2-amino-4-fluoro-5-methoxy-N-(2-methylpropyl)anilino]acetamide
CID 63599950
ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 90464891
2-[2-amino-4-fluoro-N-(2-methylpropyl)-5-propoxyanilino]acetamide
CID 63591734
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methoxy-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 63597494
methyl 2-(5-ethyl-2,3-difluorophenyl)-2-hydroxyacetate
CID 117332045
methyl 4-amino-3-(2,3-difluorophenyl)butanoate
CID 66096205

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate?
The IUPAC name of methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate (CID 122586714) is methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate.
What is the SMILES notation for methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate?
The canonical SMILES for methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate is CCC(CC(=O)OC)c1cc(N)c(N(CC(C)C)CC(C)C)cc1F.
What is the InChIKey of methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate?
The InChIKey is LZLMOBAHXGKQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN2O2/c1-7-15(8-20(24)25-6)16-9-18(22)19(10-17(16)21)23(11-13(2)3)12-14(4)5/h9-10,13-15H,7-8,11-12,22H2,1-6H3.
What are the key properties of methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate?
methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate has a molecular weight of 352.49 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate is sourced from PubChem (CID 122586714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).