methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate

C20H31FN2O2 — CID 118310585

IUPACmethyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC2CC(C)(C)CC(C)(C)C2)c(N)c1F
InChIInChI=1S/C20H31FN2O2/c1-19(2)10-14(11-20(3,4)12-19)23-15-8-6-13(17(21)18(15)22)7-9-16(24)25-5/h6,8,14,23H,7,9-12,22H2,1-5H3
InChIKeyAZJWHUQTUHOLQQ-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.53
Rot. Bonds5

About methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate

methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate (PubChem CID 118310585) has the molecular formula C20H31FN2O2 and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate
PubChem CID118310585
Molecular FormulaC20H31FN2O2
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Namemethyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC2CC(C)(C)CC(C)(C)C2)c(N)c1F
InChIInChI=1S/C20H31FN2O2/c1-19(2)10-14(11-20(3,4)12-19)23-15-8-6-13(17(21)18(15)22)7-9-16(24)25-5/h6,8,14,23H,7,9-12,22H2,1-5H3
InChIKeyAZJWHUQTUHOLQQ-UHFFFAOYSA-N
XLogP4.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate (CID 118310585) is methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate is COC(=O)CCc1ccc(NC2CC(C)(C)CC(C)(C)C2)c(N)c1F.
What is the InChIKey of methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate?
The InChIKey is AZJWHUQTUHOLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O2/c1-19(2)10-14(11-20(3,4)12-19)23-15-8-6-13(17(21)18(15)22)7-9-16(24)25-5/h6,8,14,23H,7,9-12,22H2,1-5H3.
What are the key properties of methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate?
methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate has a molecular weight of 350.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]propanoate is sourced from PubChem (CID 118310585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).