(5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine

C24H33FN4O6 — CID 167564461

IUPAC(5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine
SMILESC1COCCN1.COC(=O)c1cc(N)ccc1F.Nc1ccc(N2CCOCC2)c(COC=O)c1
InChIInChI=1S/C12H16N2O3.C8H8FNO2.C4H9NO/c13-11-1-2-12(10(7-11)8-17-9-15)14-3-5-16-6-4-14;1-12-8(11)6-4-5(10)2-3-7(6)9;1-3-6-4-2-5-1/h1-2,7,9H,3-6,8,13H2;2-4H,10H2,1H3;5H,1-4H2
InChIKeyFCDYZTXENKLCCM-UHFFFAOYSA-N
MW492.55 g/mol
LogP1.58
Rot. Bonds5

About (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine

(5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine (PubChem CID 167564461) has the molecular formula C24H33FN4O6 and a molecular weight of 492.55 g/mol. Its IUPAC name is (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine.

Molecular Properties

Compound Name(5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine
PubChem CID167564461
Molecular FormulaC24H33FN4O6
Molecular Weight492.55 g/mol
Exact Mass492.24
IUPAC Name(5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine
SMILESC1COCCN1.COC(=O)c1cc(N)ccc1F.Nc1ccc(N2CCOCC2)c(COC=O)c1
InChIInChI=1S/C12H16N2O3.C8H8FNO2.C4H9NO/c13-11-1-2-12(10(7-11)8-17-9-15)14-3-5-16-6-4-14;1-12-8(11)6-4-5(10)2-3-7(6)9;1-3-6-4-2-5-1/h1-2,7,9H,3-6,8,13H2;2-4H,10H2,1H3;5H,1-4H2
InChIKeyFCDYZTXENKLCCM-UHFFFAOYSA-N
XLogP1.58
TPSA138.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine?
The IUPAC name of (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine (CID 167564461) is (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine.
What is the SMILES notation for (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine?
The canonical SMILES for (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine is C1COCCN1.COC(=O)c1cc(N)ccc1F.Nc1ccc(N2CCOCC2)c(COC=O)c1.
What is the InChIKey of (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine?
The InChIKey is FCDYZTXENKLCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.C8H8FNO2.C4H9NO/c13-11-1-2-12(10(7-11)8-17-9-15)14-3-5-16-6-4-14;1-12-8(11)6-4-5(10)2-3-7(6)9;1-3-6-4-2-5-1/h1-2,7,9H,3-6,8,13H2;2-4H,10H2,1H3;5H,1-4H2.
What are the key properties of (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine?
(5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine has a molecular weight of 492.55 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine is sourced from PubChem (CID 167564461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).