tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate

C14H20N2O5S — CID 175321418

IUPACtert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCN(OS(=O)O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20N2O5S/c1-14(2,3)20-13(17)16-8-10-5-6-12(7-11(10)9-16)15(4)21-22(18)19/h5-7H,8-9H2,1-4H3,(H,18,19)
InChIKeyVUODAQCEXXWMBD-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 175321418) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate
PubChem CID175321418
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Nametert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCN(OS(=O)O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20N2O5S/c1-14(2,3)20-13(17)16-8-10-5-6-12(7-11(10)9-16)15(4)21-22(18)19/h5-7H,8-9H2,1-4H3,(H,18,19)
InChIKeyVUODAQCEXXWMBD-UHFFFAOYSA-N
XLogP2.44
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
CID 177238690
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole
CID 126505956
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-[3-(dimethylamino)prop-2-enoyl]-1,3-dihydroisoindole-2-carboxylate
CID 175476824
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
(2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67544601
tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279544
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate (CID 175321418) is tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate is CN(OS(=O)O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VUODAQCEXXWMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-14(2,3)20-13(17)16-8-10-5-6-12(7-11(10)9-16)15(4)21-22(18)19/h5-7H,8-9H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 175321418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).