tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate

C36H51ClN2O12 — CID 159840394

IUPACtert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate
SMILESCC(C)(C)OC(=O)N1CCOC(CCl)C1.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCC2CN(C(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C18H25NO6.C10H18ClNO3.C8H8O3/c1-18(2,3)25-17(21)19-9-10-23-15(11-19)12-24-14-7-5-13(6-8-14)16(20)22-4;1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;1-11-8(10)6-2-4-7(9)5-3-6/h5-8,15H,9-12H2,1-4H3;8H,4-7H2,1-3H3;2-5,9H,1H3
InChIKeyNOPICLUJEJDIEJ-UHFFFAOYSA-N
MW739.26 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate

tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate (PubChem CID 159840394) has the molecular formula C36H51ClN2O12 and a molecular weight of 739.26 g/mol. Its IUPAC name is tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate
PubChem CID159840394
Molecular FormulaC36H51ClN2O12
Molecular Weight739.26 g/mol
Exact Mass738.31
IUPAC Nametert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate
SMILESCC(C)(C)OC(=O)N1CCOC(CCl)C1.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCC2CN(C(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C18H25NO6.C10H18ClNO3.C8H8O3/c1-18(2,3)25-17(21)19-9-10-23-15(11-19)12-24-14-7-5-13(6-8-14)16(20)22-4;1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;1-11-8(10)6-2-4-7(9)5-3-6/h5-8,15H,9-12H2,1-4H3;8H,4-7H2,1-3H3;2-5,9H,1H3
InChIKeyNOPICLUJEJDIEJ-UHFFFAOYSA-N
XLogP5.53
TPSA159.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.26
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
CID 123628570
tert-butyl 2-[(5-methyl-1,2-dihydropyridazin-3-yl)oxymethyl]morpholine-4-carboxylate;ethane
CID 171811078
[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 46041087
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl 2-[(4-aminopyrazol-1-yl)methyl]morpholine-4-carboxylate
CID 118023184
furan-3-yl-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 42861355
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 81210456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate?
The IUPAC name of tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate (CID 159840394) is tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate.
What is the SMILES notation for tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate?
The canonical SMILES for tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate is CC(C)(C)OC(=O)N1CCOC(CCl)C1.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCC2CN(C(=O)OC(C)(C)C)CCO2)cc1.
What is the InChIKey of tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate?
The InChIKey is NOPICLUJEJDIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6.C10H18ClNO3.C8H8O3/c1-18(2,3)25-17(21)19-9-10-23-15(11-19)12-24-14-7-5-13(6-8-14)16(20)22-4;1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;1-11-8(10)6-2-4-7(9)5-3-6/h5-8,15H,9-12H2,1-4H3;8H,4-7H2,1-3H3;2-5,9H,1H3.
What are the key properties of tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate?
tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate has a molecular weight of 739.26 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate is sourced from PubChem (CID 159840394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).