4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid

C21H36N2O10 — CID 159442080

IUPAC4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOC(C(=O)O)C1.COC(=O)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C11H19NO5.C10H17NO5/c1-11(2,3)17-10(14)12-5-6-16-8(7-12)9(13)15-4;1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13)
InChIKeyLSHJFSUXKDLHAG-UHFFFAOYSA-N
MW476.52 g/mol
LogP1.50
Rot. Bonds2

About 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid

4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid (PubChem CID 159442080) has the molecular formula C21H36N2O10 and a molecular weight of 476.52 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid
PubChem CID159442080
Molecular FormulaC21H36N2O10
Molecular Weight476.52 g/mol
Exact Mass476.24
IUPAC Name4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOC(C(=O)O)C1.COC(=O)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C11H19NO5.C10H17NO5/c1-11(2,3)17-10(14)12-5-6-16-8(7-12)9(13)15-4;1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13)
InChIKeyLSHJFSUXKDLHAG-UHFFFAOYSA-N
XLogP1.50
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid (CID 159442080) is 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCOC(C(=O)O)C1.COC(=O)C1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid?
The InChIKey is LSHJFSUXKDLHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5.C10H17NO5/c1-11(2,3)17-10(14)12-5-6-16-8(7-12)9(13)15-4;1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid?
4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid has a molecular weight of 476.52 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl morpholine-2,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 159442080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).