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

C44H87N9O10 — CID 167561239

IUPACtert-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
SMILESCC.CN(CC=O)C(=O)OC(C)(C)C.CN(CCN1CCO[C@H](CC#N)C1)C(=O)OC(C)(C)C.CN(CCN1CCO[C@H](CCN)C1)C(=O)OC(C)(C)C.N#CC[C@@H]1CNCCO1.[H][H]
InChIInChI=1S/C14H29N3O3.C14H25N3O3.C8H15NO3.C6H10N2O.C2H6.H2/c2*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;7-2-1-6-5-8-3-4-9-6;1-2;/h12H,5-11,15H2,1-4H3;12H,5,7-11H2,1-4H3;6H,5H2,1-4H3;6,8H,1,3-5H2;1-2H3;1H/t2*12-;;6-;;/m11.1../s1
InChIKeyDRLADBFWARKLIV-CZVLLWMTSA-N
MW902.23 g/mol
LogP4.58
Rot. Bonds12

About 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

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 (PubChem CID 167561239) has the molecular formula C44H87N9O10 and a molecular weight of 902.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167561239
Molecular FormulaC44H87N9O10
Molecular Weight902.23 g/mol
Exact Mass901.66
IUPAC Nametert-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
SMILESCC.CN(CC=O)C(=O)OC(C)(C)C.CN(CCN1CCO[C@H](CC#N)C1)C(=O)OC(C)(C)C.CN(CCN1CCO[C@H](CCN)C1)C(=O)OC(C)(C)C.N#CC[C@@H]1CNCCO1.[H][H]
InChIInChI=1S/C14H29N3O3.C14H25N3O3.C8H15NO3.C6H10N2O.C2H6.H2/c2*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;7-2-1-6-5-8-3-4-9-6;1-2;/h12H,5-11,15H2,1-4H3;12H,5,7-11H2,1-4H3;6H,5H2,1-4H3;6,8H,1,3-5H2;1-2H3;1H/t2*12-;;6-;;/m11.1../s1
InChIKeyDRLADBFWARKLIV-CZVLLWMTSA-N
XLogP4.58
TPSA225.49 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.23
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-butyl-4-methylpiperazine;1-methylpiperazine
CID 158090001
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

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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CN(CC=O)C(=O)OC(C)(C)C.CN(CCN1CCO[C@H](CC#N)C1)C(=O)OC(C)(C)C.CN(CCN1CCO[C@H](CCN)C1)C(=O)OC(C)(C)C.N#CC[C@@H]1CNCCO1.[H][H].
What is the InChIKey of 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?
The InChIKey is DRLADBFWARKLIV-CZVLLWMTSA-N. The full InChI is InChI=1S/C14H29N3O3.C14H25N3O3.C8H15NO3.C6H10N2O.C2H6.H2/c2*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;7-2-1-6-5-8-3-4-9-6;1-2;/h12H,5-11,15H2,1-4H3;12H,5,7-11H2,1-4H3;6H,5H2,1-4H3;6,8H,1,3-5H2;1-2H3;1H/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-[(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?
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 has a molecular weight of 902.23 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 16 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-[(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 is sourced from PubChem (CID 167561239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).