tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate

C22H24ClF2NO4 — CID 72634623

IUPACtert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(Oc2ccc(F)cc2Cl)c2cccc(F)c2)C1
InChIInChI=1S/C22H24ClF2NO4/c1-22(2,3)30-21(27)26-9-10-28-19(13-26)20(14-5-4-6-15(24)11-14)29-18-8-7-16(25)12-17(18)23/h4-8,11-12,19-20H,9-10,13H2,1-3H3
InChIKeyJUSVOUQULFYRCV-UHFFFAOYSA-N
MW439.89 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate

tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate (PubChem CID 72634623) has the molecular formula C22H24ClF2NO4 and a molecular weight of 439.89 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
PubChem CID72634623
Molecular FormulaC22H24ClF2NO4
Molecular Weight439.89 g/mol
Exact Mass439.14
IUPAC Nametert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(Oc2ccc(F)cc2Cl)c2cccc(F)c2)C1
InChIInChI=1S/C22H24ClF2NO4/c1-22(2,3)30-21(27)26-9-10-28-19(13-26)20(14-5-4-6-15(24)11-14)29-18-8-7-16(25)12-17(18)23/h4-8,11-12,19-20H,9-10,13H2,1-3H3
InChIKeyJUSVOUQULFYRCV-UHFFFAOYSA-N
XLogP5.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[2-(methoxymethyl)phenoxy]-phenylmethyl]morpholine-4-carboxylate
CID 68544973
tert-butyl 2-[(S)-2-aminoethoxy-(3-chlorophenyl)methyl]morpholine-4-carboxylate
CID 66861475
tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 140626344
tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate
CID 90946461
(2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid
CID 141125536
tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate
CID 66863138
tert-butyl 2-(3-fluorobenzoyl)morpholine-4-carboxylate
CID 68598494
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
(2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methylphenyl)methyl]morpholine
CID 68596273
tert-butyl (3S,4S)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carboxylate
CID 155142093
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
CID 87806374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate (CID 72634623) is tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(C(Oc2ccc(F)cc2Cl)c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate?
The InChIKey is JUSVOUQULFYRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2NO4/c1-22(2,3)30-21(27)26-9-10-28-19(13-26)20(14-5-4-6-15(24)11-14)29-18-8-7-16(25)12-17(18)23/h4-8,11-12,19-20H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate?
tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate has a molecular weight of 439.89 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 72634623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).