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

C17H26N2O4 — CID 177238690

IUPACtert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
SMILESCN(C=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2.COC
InChIInChI=1S/C15H20N2O3.C2H6O/c1-15(2,3)20-14(19)17-8-11-5-6-13(16(4)10-18)7-12(11)9-17;1-3-2/h5-7,10H,8-9H2,1-4H3;1-2H3
InChIKeyDFGOIUUDVRBWMA-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.79
Rot. Bonds2

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

tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane (PubChem CID 177238690) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane.

Molecular Properties

Compound Nametert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
PubChem CID177238690
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
SMILESCN(C=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2.COC
InChIInChI=1S/C15H20N2O3.C2H6O/c1-15(2,3)20-14(19)17-8-11-5-6-13(16(4)10-18)7-12(11)9-17;1-3-2/h5-7,10H,8-9H2,1-4H3;1-2H3
InChIKeyDFGOIUUDVRBWMA-UHFFFAOYSA-N
XLogP2.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate
CID 175321418
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
tert-butyl 5-[3-(dimethylamino)prop-2-enoyl]-1,3-dihydroisoindole-2-carboxylate
CID 175476824
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-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole
CID 126505956
(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-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane?
The IUPAC name of tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane (CID 177238690) is tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane.
What is the SMILES notation for tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane?
The canonical SMILES for tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane is CN(C=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2.COC.
What is the InChIKey of tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane?
The InChIKey is DFGOIUUDVRBWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.C2H6O/c1-15(2,3)20-14(19)17-8-11-5-6-13(16(4)10-18)7-12(11)9-17;1-3-2/h5-7,10H,8-9H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane?
tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane has a molecular weight of 322.41 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane is sourced from PubChem (CID 177238690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).