tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate

C14H20INO4S — CID 69405592

IUPACtert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(O)c2ccc(I)s2)C1
InChIInChI=1S/C14H20INO4S/c1-14(2,3)20-13(18)16-6-7-19-9(8-16)12(17)10-4-5-11(15)21-10/h4-5,9,12,17H,6-8H2,1-3H3
InChIKeyHIJUZTKQEMFGPL-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.02
Rot. Bonds2

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

tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate (PubChem CID 69405592) has the molecular formula C14H20INO4S and a molecular weight of 425.29 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
PubChem CID69405592
Molecular FormulaC14H20INO4S
Molecular Weight425.29 g/mol
Exact Mass425.02
IUPAC Nametert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(O)c2ccc(I)s2)C1
InChIInChI=1S/C14H20INO4S/c1-14(2,3)20-13(18)16-6-7-19-9(8-16)12(17)10-4-5-11(15)21-10/h4-5,9,12,17H,6-8H2,1-3H3
InChIKeyHIJUZTKQEMFGPL-UHFFFAOYSA-N
XLogP3.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[(R)-[2-(2-fluoroethoxy)phenoxy]-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate
CID 87806374
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 140626344
tert-butyl 3-(2-propan-2-ylmorpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 75448497
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 35549476
tert-butyl 2-[[2-(methoxymethyl)phenoxy]-phenylmethyl]morpholine-4-carboxylate
CID 68544973
tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
CID 176950779
tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate
CID 168844359
lithium (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 134859282
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-[[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
CID 102562045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate (CID 69405592) is tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(C(O)c2ccc(I)s2)C1.
What is the InChIKey of tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate?
The InChIKey is HIJUZTKQEMFGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO4S/c1-14(2,3)20-13(18)16-6-7-19-9(8-16)12(17)10-4-5-11(15)21-10/h4-5,9,12,17H,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate?
tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate has a molecular weight of 425.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-(5-iodothiophen-2-yl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 69405592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).