2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate

C20H29NO6 — CID 102384054

IUPAC2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)OC(C)(C)C)N(C)c1ccccc1
InChIInChI=1S/C20H29NO6/c1-7-25-17(22)15(18(23)26-8-2)16(19(24)27-20(3,4)5)21(6)14-12-10-9-11-13-14/h9-13,15-16H,7-8H2,1-6H3
InChIKeyGDEOINVROAGBCW-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.58
Rot. Bonds8

About 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate

2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate (PubChem CID 102384054) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate
PubChem CID102384054
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)OC(C)(C)C)N(C)c1ccccc1
InChIInChI=1S/C20H29NO6/c1-7-25-17(22)15(18(23)26-8-2)16(19(24)27-20(3,4)5)21(6)14-12-10-9-11-13-14/h9-13,15-16H,7-8H2,1-6H3
InChIKeyGDEOINVROAGBCW-UHFFFAOYSA-N
XLogP2.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 42609009
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
CID 135072806
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate
CID 70109953
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
triethyl 2-(dimethylamino)ethane-1,1,2-tricarboxylate
CID 134927138
tert-butyl N-[2-(N-ethoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 54222238
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate
CID 22862111
ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
CID 70516358

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate (CID 102384054) is 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate is CCOC(=O)C(C(=O)OCC)C(C(=O)OC(C)(C)C)N(C)c1ccccc1.
What is the InChIKey of 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate?
The InChIKey is GDEOINVROAGBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-7-25-17(22)15(18(23)26-8-2)16(19(24)27-20(3,4)5)21(6)14-12-10-9-11-13-14/h9-13,15-16H,7-8H2,1-6H3.
What are the key properties of 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate?
2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate has a molecular weight of 379.45 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 102384054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).