methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate

C21H22N2O3 — CID 167894746

IUPACmethyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@H](c3ccccc3)OC[C@H]2C)c1C#N
InChIInChI=1S/C21H22N2O3/c1-15-14-26-20(16-7-4-3-5-8-16)13-23(15)12-17-9-6-10-18(19(17)11-22)21(24)25-2/h3-10,15,20H,12-14H2,1-2H3/t15-,20-/m1/s1
InChIKeyRHMUHUSKIBNTJX-FOIQADDNSA-N
MW350.42 g/mol
LogP3.31
Rot. Bonds4

About methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate

methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate (PubChem CID 167894746) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate
PubChem CID167894746
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@H](c3ccccc3)OC[C@H]2C)c1C#N
InChIInChI=1S/C21H22N2O3/c1-15-14-26-20(16-7-4-3-5-8-16)13-23(15)12-17-9-6-10-18(19(17)11-22)21(24)25-2/h3-10,15,20H,12-14H2,1-2H3/t15-,20-/m1/s1
InChIKeyRHMUHUSKIBNTJX-FOIQADDNSA-N
XLogP3.31
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate with MolForge

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Related Compounds

2-(5-methyl-2-phenylmorpholin-4-yl)acetic acid
CID 119135239
2-[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]acetic acid
CID 125130227
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoate
CID 82969020
2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzoic acid
CID 81204463
methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 71909201
4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid
CID 122034650
2-[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124776476
methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649646
3-(5-methyl-2-phenylmorpholin-4-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981473
2-methyl-3-(methylamino)-1-(5-methyl-2-phenylmorpholin-4-yl)propan-1-one
CID 119769860
methyl 3-[(2,5-dimethylmorpholin-4-yl)methyl]benzoate
CID 134007278

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate?
The IUPAC name of methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate (CID 167894746) is methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate is COC(=O)c1cccc(CN2C[C@H](c3ccccc3)OC[C@H]2C)c1C#N.
What is the InChIKey of methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate?
The InChIKey is RHMUHUSKIBNTJX-FOIQADDNSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-14-26-20(16-7-4-3-5-8-16)13-23(15)12-17-9-6-10-18(19(17)11-22)21(24)25-2/h3-10,15,20H,12-14H2,1-2H3/t15-,20-/m1/s1.
What are the key properties of methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate?
methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate has a molecular weight of 350.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]methyl]benzoate is sourced from PubChem (CID 167894746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).