tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride

C61H136ClF3N8O20 — CID 165026258

IUPACtert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCOCC1C(=O)O.CN(C)C(=O)C1COCCN1.CN(C)C(=O)C1COCCN1C(=O)OC(C)(C)C.CNC.COC(=O)C1COCCN1.COC(=O)C1COCCN1C(=O)OC(C)(C)C.Cl.O=CC(F)(F)F
InChIInChI=1S/C12H22N2O4.C11H19NO5.C10H17NO5.C7H14N2O2.C6H11NO3.C2HF3O.C2H7N.11CH4.ClH/c1-12(2,3)18-11(16)14-6-7-17-8-9(14)10(15)13(4)5;1-11(2,3)17-10(14)12-5-6-16-7-8(12)9(13)15-4;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13;1-9(2)7(10)6-5-11-4-3-8-6;1-9-6(8)5-4-10-3-2-7-5;3-2(4,5)1-6;1-3-2;;;;;;;;;;;;/h9H,6-8H2,1-5H3;8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13);6,8H,3-5H2,1-2H3;5,7H,2-4H2,1H3;1H;3H,1-2H3;11*1H4;1H
InChIKeyADCXSEUWEYBVMI-UHFFFAOYSA-N
MW1394.24 g/mol
LogP8.43
Rot. Bonds5

About tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride

tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 165026258) has the molecular formula C61H136ClF3N8O20 and a molecular weight of 1394.24 g/mol. Its IUPAC name is tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride
PubChem CID165026258
Molecular FormulaC61H136ClF3N8O20
Molecular Weight1394.24 g/mol
Exact Mass1392.95
IUPAC Nametert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCOCC1C(=O)O.CN(C)C(=O)C1COCCN1.CN(C)C(=O)C1COCCN1C(=O)OC(C)(C)C.CNC.COC(=O)C1COCCN1.COC(=O)C1COCCN1C(=O)OC(C)(C)C.Cl.O=CC(F)(F)F
InChIInChI=1S/C12H22N2O4.C11H19NO5.C10H17NO5.C7H14N2O2.C6H11NO3.C2HF3O.C2H7N.11CH4.ClH/c1-12(2,3)18-11(16)14-6-7-17-8-9(14)10(15)13(4)5;1-11(2,3)17-10(14)12-5-6-16-7-8(12)9(13)15-4;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13;1-9(2)7(10)6-5-11-4-3-8-6;1-9-6(8)5-4-10-3-2-7-5;3-2(4,5)1-6;1-3-2;;;;;;;;;;;;/h9H,6-8H2,1-5H3;8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13);6,8H,3-5H2,1-2H3;5,7H,2-4H2,1H3;1H;3H,1-2H3;11*1H4;1H
InChIKeyADCXSEUWEYBVMI-UHFFFAOYSA-N
XLogP8.43
TPSA318.45 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds5
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.24
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride with MolForge

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Related Compounds

tert-butyl 3-[methoxy(methyl)carbamoyl]morpholine-4-carboxylate
CID 22309118
methyl (3S)-morpholine-3-carboxylate;hydrochloride
CID 42614245
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302
tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 123334419
tert-butyl 3-(2,2-dimethylpropanoyl)morpholine-4-carboxylate
CID 103553976
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
methyl 4-(2,2-dimethylpropanoyl)morpholine-3-carboxylate
CID 104774844
tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride
CID 167535841
tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde
CID 158254476
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
3-O-methyl 4-O-prop-2-enyl morpholine-3,4-dicarboxylate
CID 104774851
tert-butyl (3R)-3-(aminooxymethyl)morpholine-4-carboxylate;O-[[(3R)-morpholin-3-yl]methyl]hydroxylamine
CID 159531809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride?
The IUPAC name of tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 165026258) is tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride.
What is the SMILES notation for tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride?
The canonical SMILES for tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride is C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCOCC1C(=O)O.CN(C)C(=O)C1COCCN1.CN(C)C(=O)C1COCCN1C(=O)OC(C)(C)C.CNC.COC(=O)C1COCCN1.COC(=O)C1COCCN1C(=O)OC(C)(C)C.Cl.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride?
The InChIKey is ADCXSEUWEYBVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C11H19NO5.C10H17NO5.C7H14N2O2.C6H11NO3.C2HF3O.C2H7N.11CH4.ClH/c1-12(2,3)18-11(16)14-6-7-17-8-9(14)10(15)13(4)5;1-11(2,3)17-10(14)12-5-6-16-7-8(12)9(13)15-4;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13;1-9(2)7(10)6-5-11-4-3-8-6;1-9-6(8)5-4-10-3-2-7-5;3-2(4,5)1-6;1-3-2;;;;;;;;;;;;/h9H,6-8H2,1-5H3;8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13);6,8H,3-5H2,1-2H3;5,7H,2-4H2,1H3;1H;3H,1-2H3;11*1H4;1H.
What are the key properties of tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride?
tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 1394.24 g/mol, XLogP of 8.43, 5 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 165026258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).