[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate

C21H22ClNO3 — CID 95338288

IUPAC[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Cl)c1)OC[C@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C21H22ClNO3/c22-19-8-4-7-17(13-19)9-10-21(24)26-16-20-15-23(11-12-25-20)14-18-5-2-1-3-6-18/h1-10,13,20H,11-12,14-16H2/b10-9+/t20-/m1/s1
InChIKeyQEXIMWDOVDITEM-SQUSKLHYSA-N
MW371.86 g/mol
LogP3.80
Rot. Bonds6

About [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate

[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 95338288) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID95338288
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Cl)c1)OC[C@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C21H22ClNO3/c22-19-8-4-7-17(13-19)9-10-21(24)26-16-20-15-23(11-12-25-20)14-18-5-2-1-3-6-18/h1-10,13,20H,11-12,14-16H2/b10-9+/t20-/m1/s1
InChIKeyQEXIMWDOVDITEM-SQUSKLHYSA-N
XLogP3.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 95250882
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
[5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 24773322
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
(4-benzylmorpholin-2-yl)methyl 3-(2-fluorophenyl)propanoate
CID 55368942
N-[(4-benzylmorpholin-2-yl)methyl]-4-(3-chlorophenyl)oxane-4-carboxamide
CID 55997199
(4-benzylmorpholin-2-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 84602301
[(2R)-4-benzylmorpholin-2-yl]methanol;hydrochloride
CID 132648231
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
[(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate
CID 97240581
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate (CID 95338288) is [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Cl)c1)OC[C@H]1CN(Cc2ccccc2)CCO1.
What is the InChIKey of [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is QEXIMWDOVDITEM-SQUSKLHYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-19-8-4-7-17(13-19)9-10-21(24)26-16-20-15-23(11-12-25-20)14-18-5-2-1-3-6-18/h1-10,13,20H,11-12,14-16H2/b10-9+/t20-/m1/s1.
What are the key properties of [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 371.86 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 95338288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).