tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane

C43H84AlN9O10 — CID 159222571

IUPACtert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane
SMILESCN(CC=O)C(=O)OC(C)(C)C.CN(CCN1CCO[C@H](CCN)C1)C(=O)OC(C)(C)C.C[AlH2].[C-]#[N+]C[C@@H]1CN(CCN(C)C(=O)OC(C)(C)C)CCO1.[C-]#[N+]C[C@@H]1CNCCO1
InChIInChI=1S/C14H25N3O3.C14H29N3O3.C8H15NO3.C6H10N2O.CH3.Al.2H/c1-14(2,3)20-13(18)16(5)6-7-17-8-9-19-12(11-17)10-15-4;1-14(2,3)20-13(18)16(4)7-8-17-9-10-19-12(11-17)5-6-15;1-8(2,3)12-7(11)9(4)5-6-10;1-7-4-6-5-8-2-3-9-6;;;;/h12H,6-11H2,1-3,5H3;12H,5-11,15H2,1-4H3;6H,5H2,1-4H3;6,8H,2-5H2;1H3;;;/t2*12-;;6-;;;;/m11.1..../s1
InChIKeyHTPWNNDWHYYGPA-GSUMJWDASA-N
MW914.18 g/mol
LogP2.99
Rot. Bonds12

About tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane

tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane (PubChem CID 159222571) has the molecular formula C43H84AlN9O10 and a molecular weight of 914.18 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane.

Molecular Properties

Compound Nametert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane
PubChem CID159222571
Molecular FormulaC43H84AlN9O10
Molecular Weight914.18 g/mol
Exact Mass913.62
IUPAC Nametert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane
SMILESCN(CC=O)C(=O)OC(C)(C)C.CN(CCN1CCO[C@H](CCN)C1)C(=O)OC(C)(C)C.C[AlH2].[C-]#[N+]C[C@@H]1CN(CCN(C)C(=O)OC(C)(C)C)CCO1.[C-]#[N+]C[C@@H]1CNCCO1
InChIInChI=1S/C14H25N3O3.C14H29N3O3.C8H15NO3.C6H10N2O.CH3.Al.2H/c1-14(2,3)20-13(18)16(5)6-7-17-8-9-19-12(11-17)10-15-4;1-14(2,3)20-13(18)16(4)7-8-17-9-10-19-12(11-17)5-6-15;1-8(2,3)12-7(11)9(4)5-6-10;1-7-4-6-5-8-2-3-9-6;;;;/h12H,6-11H2,1-3,5H3;12H,5-11,15H2,1-4H3;6H,5H2,1-4H3;6,8H,2-5H2;1H3;;;/t2*12-;;6-;;;;/m11.1..../s1
InChIKeyHTPWNNDWHYYGPA-GSUMJWDASA-N
XLogP2.99
TPSA186.63 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.18
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;ethane;molecular hydrogen;2-[(2R)-morpholin-2-yl]acetonitrile
CID 167561239

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane?
The IUPAC name of tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane (CID 159222571) is tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane.
What is the SMILES notation for tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane?
The canonical SMILES for tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane is CN(CC=O)C(=O)OC(C)(C)C.CN(CCN1CCO[C@H](CCN)C1)C(=O)OC(C)(C)C.C[AlH2].[C-]#[N+]C[C@@H]1CN(CCN(C)C(=O)OC(C)(C)C)CCO1.[C-]#[N+]C[C@@H]1CNCCO1.
What is the InChIKey of tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane?
The InChIKey is HTPWNNDWHYYGPA-GSUMJWDASA-N. The full InChI is InChI=1S/C14H25N3O3.C14H29N3O3.C8H15NO3.C6H10N2O.CH3.Al.2H/c1-14(2,3)20-13(18)16(5)6-7-17-8-9-19-12(11-17)10-15-4;1-14(2,3)20-13(18)16(4)7-8-17-9-10-19-12(11-17)5-6-15;1-8(2,3)12-7(11)9(4)5-6-10;1-7-4-6-5-8-2-3-9-6;;;;/h12H,6-11H2,1-3,5H3;12H,5-11,15H2,1-4H3;6H,5H2,1-4H3;6,8H,2-5H2;1H3;;;/t2*12-;;6-;;;;/m11.1..../s1.
What are the key properties of tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane?
tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane has a molecular weight of 914.18 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-[(2S)-2-(isocyanomethyl)morpholin-4-yl]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;(2S)-2-(isocyanomethyl)morpholine;methylalumane is sourced from PubChem (CID 159222571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).