tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate

C22H27FINO5S — CID 87806374

IUPACtert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC([C@@H](Oc2ccccc2OCCF)c2ccc(I)s2)C1
InChIInChI=1S/C22H27FINO5S/c1-22(2,3)30-21(26)25-11-13-28-17(14-25)20(18-8-9-19(24)31-18)29-16-7-5-4-6-15(16)27-12-10-23/h4-9,17,20H,10-14H2,1-3H3/t17?,20-/m1/s1
InChIKeyBOSPZYKBLJNJFR-UUSAFJCLSA-N
MW563.43 g/mol
LogP5.46
Rot. Bonds7

About tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate

tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate (PubChem CID 87806374) has the molecular formula C22H27FINO5S and a molecular weight of 563.43 g/mol. Its IUPAC name is tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
PubChem CID87806374
Molecular FormulaC22H27FINO5S
Molecular Weight563.43 g/mol
Exact Mass563.06
IUPAC Nametert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC([C@@H](Oc2ccccc2OCCF)c2ccc(I)s2)C1
InChIInChI=1S/C22H27FINO5S/c1-22(2,3)30-21(26)25-11-13-28-17(14-25)20(18-8-9-19(24)31-18)29-16-7-5-4-6-15(16)27-12-10-23/h4-9,17,20H,10-14H2,1-3H3/t17?,20-/m1/s1
InChIKeyBOSPZYKBLJNJFR-UUSAFJCLSA-N
XLogP5.46
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(R)-hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
CID 69460307
tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
CID 69405592
tert-butyl 2-[[2-(methoxymethyl)phenoxy]-phenylmethyl]morpholine-4-carboxylate
CID 68544973
tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 72634623
tert-butyl 2-[(S)-2-aminoethoxy-(3-chlorophenyl)methyl]morpholine-4-carboxylate
CID 66861475
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate
CID 67123288
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
CID 99788154
tert-butyl 2-[[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
CID 102562045
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate
CID 170456420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate (CID 87806374) is tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC([C@@H](Oc2ccccc2OCCF)c2ccc(I)s2)C1.
What is the InChIKey of tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate?
The InChIKey is BOSPZYKBLJNJFR-UUSAFJCLSA-N. The full InChI is InChI=1S/C22H27FINO5S/c1-22(2,3)30-21(26)25-11-13-28-17(14-25)20(18-8-9-19(24)31-18)29-16-7-5-4-6-15(16)27-12-10-23/h4-9,17,20H,10-14H2,1-3H3/t17?,20-/m1/s1.
What are the key properties of tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate?
tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate has a molecular weight of 563.43 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 87806374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).