acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide

C33H62N6O12 — CID 158712649

IUPACacetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO1.CC(=O)NC[C@@H]1CNCCO1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCO[C@H](CN)C1
InChIInChI=1S/C12H22N2O4.C10H20N2O3.C7H14N2O2.C4H6O3/c1-9(15)13-7-10-8-14(5-6-17-10)11(16)18-12(2,3)4;1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;1-6(10)9-5-7-4-8-2-3-11-7;1-3(5)7-4(2)6/h10H,5-8H2,1-4H3,(H,13,15);8H,4-7,11H2,1-3H3;7-8H,2-5H2,1H3,(H,9,10);1-2H3/t10-;8-;7-;/m110./s1
InChIKeyIIXOCFLWLPUADU-XHNIFBHGSA-N
MW734.89 g/mol
LogP0.55
Rot. Bonds5

About acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide

acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide (PubChem CID 158712649) has the molecular formula C33H62N6O12 and a molecular weight of 734.89 g/mol. Its IUPAC name is acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide.

Molecular Properties

Compound Nameacetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide
PubChem CID158712649
Molecular FormulaC33H62N6O12
Molecular Weight734.89 g/mol
Exact Mass734.44
IUPAC Nameacetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO1.CC(=O)NC[C@@H]1CNCCO1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCO[C@H](CN)C1
InChIInChI=1S/C12H22N2O4.C10H20N2O3.C7H14N2O2.C4H6O3/c1-9(15)13-7-10-8-14(5-6-17-10)11(16)18-12(2,3)4;1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;1-6(10)9-5-7-4-8-2-3-11-7;1-3(5)7-4(2)6/h10H,5-8H2,1-4H3,(H,13,15);8H,4-7,11H2,1-3H3;7-8H,2-5H2,1H3,(H,9,10);1-2H3/t10-;8-;7-;/m110./s1
InChIKeyIIXOCFLWLPUADU-XHNIFBHGSA-N
XLogP0.55
TPSA226.39 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.89
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-[(methoxycarbonylamino)methyl]morpholine-4-carboxylate;methyl carbonochloridate;methyl N-[[(2S)-morpholin-2-yl]methyl]carbamate
CID 157472196
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate;tert-butyl 2-(diethylaminomethyl)morpholine-4-carboxylate;N-ethyl-N-(morpholin-2-ylmethyl)ethanamine;hexadeca-2,4,6,8,10,12,14-heptayne
CID 158206484
Tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 159476106
tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-[[(2-hydroxyacetyl)amino]methyl]morpholine-4-carboxylate;2-hydroxyacetic acid;2-hydroxy-N-[[(2S)-morpholin-2-yl]methyl]acetamide
CID 160531729

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide?
The IUPAC name of acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide (CID 158712649) is acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide.
What is the SMILES notation for acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide?
The canonical SMILES for acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO1.CC(=O)NC[C@@H]1CNCCO1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCO[C@H](CN)C1.
What is the InChIKey of acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide?
The InChIKey is IIXOCFLWLPUADU-XHNIFBHGSA-N. The full InChI is InChI=1S/C12H22N2O4.C10H20N2O3.C7H14N2O2.C4H6O3/c1-9(15)13-7-10-8-14(5-6-17-10)11(16)18-12(2,3)4;1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;1-6(10)9-5-7-4-8-2-3-11-7;1-3(5)7-4(2)6/h10H,5-8H2,1-4H3,(H,13,15);8H,4-7,11H2,1-3H3;7-8H,2-5H2,1H3,(H,9,10);1-2H3/t10-;8-;7-;/m110./s1.
What are the key properties of acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide?
acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide has a molecular weight of 734.89 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 158712649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).