methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate

C14H19NO4S — CID 90089975

IUPACmethyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1Oc2ccccc2[C@H]1N[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H19NO4S/c1-14(2,3)20(17)15-11-9-7-5-6-8-10(9)19-12(11)13(16)18-4/h5-8,11-12,15H,1-4H3/t11-,12+,20+/m1/s1
InChIKeyMKEKJUJGXLTAOJ-JGRMJRGVSA-N
MW297.38 g/mol
LogP1.71
Rot. Bonds3

About methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate

methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 90089975) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID90089975
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1Oc2ccccc2[C@H]1N[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H19NO4S/c1-14(2,3)20(17)15-11-9-7-5-6-8-10(9)19-12(11)13(16)18-4/h5-8,11-12,15H,1-4H3/t11-,12+,20+/m1/s1
InChIKeyMKEKJUJGXLTAOJ-JGRMJRGVSA-N
XLogP1.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 90089968
methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 159601219
(S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide
CID 167482549
dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
CID 13146086
methyl 3-methyl-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 135026819
methyl (2S)-3-[(S)-tert-butylsulfinyl]imino-1-benzofuran-2-carboxylate
CID 163995986
1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one
CID 71445172
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 175424086

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate (CID 90089975) is methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate is COC(=O)[C@H]1Oc2ccccc2[C@H]1N[S@@](=O)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is MKEKJUJGXLTAOJ-JGRMJRGVSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,3)20(17)15-11-9-7-5-6-8-10(9)19-12(11)13(16)18-4/h5-8,11-12,15H,1-4H3/t11-,12+,20+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate?
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 90089975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).