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

C31H59ClN6O13 — CID 157472196

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CN)C1.COC(=O)Cl.COC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO1.COC(=O)NC[C@@H]1CNCCO1
InChIInChI=1S/C12H22N2O5.C10H20N2O3.C7H14N2O3.C2H3ClO2/c1-12(2,3)19-11(16)14-5-6-18-9(8-14)7-13-10(15)17-4;1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;1-11-7(10)9-5-6-4-8-2-3-12-6;1-5-2(3)4/h9H,5-8H2,1-4H3,(H,13,15);8H,4-7,11H2,1-3H3;6,8H,2-5H2,1H3,(H,9,10);1H3/t9-;8-;6-;/m110./s1
InChIKeyBVEBCHLBMRTCQX-UZUINRBPSA-N
MW759.29 g/mol
LogP1.88
Rot. Bonds5

About 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

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 (PubChem CID 157472196) has the molecular formula C31H59ClN6O13 and a molecular weight of 759.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157472196
Molecular FormulaC31H59ClN6O13
Molecular Weight759.29 g/mol
Exact Mass758.38
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CN)C1.COC(=O)Cl.COC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO1.COC(=O)NC[C@@H]1CNCCO1
InChIInChI=1S/C12H22N2O5.C10H20N2O3.C7H14N2O3.C2H3ClO2/c1-12(2,3)19-11(16)14-5-6-18-9(8-14)7-13-10(15)17-4;1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;1-11-7(10)9-5-6-4-8-2-3-12-6;1-5-2(3)4/h9H,5-8H2,1-4H3,(H,13,15);8H,4-7,11H2,1-3H3;6,8H,2-5H2,1H3,(H,9,10);1H3/t9-;8-;6-;/m110./s1
InChIKeyBVEBCHLBMRTCQX-UZUINRBPSA-N
XLogP1.88
TPSA227.78 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.29
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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
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
tert-butyl N-(2-morpholin-4-ylethyl)carbamate;N-methyl-2-morpholin-4-ylethanamine;2-morpholin-4-ylethanamine
CID 161052358

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCO[C@H](CN)C1.COC(=O)Cl.COC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO1.COC(=O)NC[C@@H]1CNCCO1.
What is the InChIKey of 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?
The InChIKey is BVEBCHLBMRTCQX-UZUINRBPSA-N. The full InChI is InChI=1S/C12H22N2O5.C10H20N2O3.C7H14N2O3.C2H3ClO2/c1-12(2,3)19-11(16)14-5-6-18-9(8-14)7-13-10(15)17-4;1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;1-11-7(10)9-5-6-4-8-2-3-12-6;1-5-2(3)4/h9H,5-8H2,1-4H3,(H,13,15);8H,4-7,11H2,1-3H3;6,8H,2-5H2,1H3,(H,9,10);1H3/t9-;8-;6-;/m110./s1.
What are the key properties of 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?
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 has a molecular weight of 759.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157472196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).