methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate

C21H24FN3O4 — CID 100618515

IUPACmethyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c(N(C)C)c1
InChIInChI=1S/C21H24FN3O4/c1-24(2)18-12-15(20(26)28-3)6-9-17(18)23-21(27)25-10-11-29-19(13-25)14-4-7-16(22)8-5-14/h4-9,12,19H,10-11,13H2,1-3H3,(H,23,27)/t19-/m1/s1
InChIKeyQTIPSWRRWZSQJX-LJQANCHMSA-N
MW401.44 g/mol
LogP3.28
Rot. Bonds4

About methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate

methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate (PubChem CID 100618515) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate
PubChem CID100618515
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Namemethyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c(N(C)C)c1
InChIInChI=1S/C21H24FN3O4/c1-24(2)18-12-15(20(26)28-3)6-9-17(18)23-21(27)25-10-11-29-19(13-25)14-4-7-16(22)8-5-14/h4-9,12,19H,10-11,13H2,1-3H3,(H,23,27)/t19-/m1/s1
InChIKeyQTIPSWRRWZSQJX-LJQANCHMSA-N
XLogP3.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl (2S)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 67353366
2-(4-fluorophenyl)-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 84524231
2-(4-fluorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 55698518
2-(4-fluorophenyl)-N-(4-iodophenyl)morpholine-4-carboxamide
CID 55696920
[3-[2-(dimethylamino)phenyl]phenyl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 170503162
(4-ethylphenyl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 84545325
(2S)-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-(4-fluorophenyl)morpholine-4-carboxamide
CID 125169503
[2-(4-bromophenyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 47913292
N-[5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2-methylphenyl]methanesulfonamide
CID 134044426
3-[2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropanoic acid
CID 62231452
1-[4-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl]-3-phenylurea
CID 46570389
2-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)morpholine-4-carboxamide
CID 87034963

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate (CID 100618515) is methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c(N(C)C)c1.
What is the InChIKey of methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate?
The InChIKey is QTIPSWRRWZSQJX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-24(2)18-12-15(20(26)28-3)6-9-17(18)23-21(27)25-10-11-29-19(13-25)14-4-7-16(22)8-5-14/h4-9,12,19H,10-11,13H2,1-3H3,(H,23,27)/t19-/m1/s1.
What are the key properties of methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate?
methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate has a molecular weight of 401.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-4-[[(2S)-2-(4-fluorophenyl)morpholine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 100618515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).