methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate

C18H25FN2O5 — CID 66700410

IUPACmethyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
SMILESCOC(=O)CN(C(=O)OC(C)(C)C)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C18H25FN2O5/c1-18(2,3)26-17(23)21(12-16(22)24-4)13-5-6-15(14(19)11-13)20-7-9-25-10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyREOVRRSXPGXNEQ-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate

methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate (PubChem CID 66700410) has the molecular formula C18H25FN2O5 and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
PubChem CID66700410
Molecular FormulaC18H25FN2O5
Molecular Weight368.41 g/mol
Exact Mass368.17
IUPAC Namemethyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
SMILESCOC(=O)CN(C(=O)OC(C)(C)C)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C18H25FN2O5/c1-18(2,3)26-17(23)21(12-16(22)24-4)13-5-6-15(14(19)11-13)20-7-9-25-10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyREOVRRSXPGXNEQ-UHFFFAOYSA-N
XLogP2.58
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate?
The IUPAC name of methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate (CID 66700410) is methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate.
What is the SMILES notation for methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate?
The canonical SMILES for methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate is COC(=O)CN(C(=O)OC(C)(C)C)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate?
The InChIKey is REOVRRSXPGXNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O5/c1-18(2,3)26-17(23)21(12-16(22)24-4)13-5-6-15(14(19)11-13)20-7-9-25-10-8-20/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate?
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate has a molecular weight of 368.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate is sourced from PubChem (CID 66700410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).