ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate

C16H23NO3 — CID 176562196

IUPACethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate
SMILESCCOC(=O)c1cc(C)c([C@@H]2CN[C@H](C)CO2)cc1C
InChIInChI=1S/C16H23NO3/c1-5-19-16(18)14-7-10(2)13(6-11(14)3)15-8-17-12(4)9-20-15/h6-7,12,15,17H,5,8-9H2,1-4H3/t12-,15+/m1/s1
InChIKeyVTRBGDKYLIBDLD-DOMZBBRYSA-N
MW277.36 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate

ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate (PubChem CID 176562196) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate
PubChem CID176562196
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate
SMILESCCOC(=O)c1cc(C)c([C@@H]2CN[C@H](C)CO2)cc1C
InChIInChI=1S/C16H23NO3/c1-5-19-16(18)14-7-10(2)13(6-11(14)3)15-8-17-12(4)9-20-15/h6-7,12,15,17H,5,8-9H2,1-4H3/t12-,15+/m1/s1
InChIKeyVTRBGDKYLIBDLD-DOMZBBRYSA-N
XLogP2.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate
CID 141383087
ethyl 5-cyclohexyl-4-hydroxy-2-methylbenzoate
CID 155685861
2-(4-ethoxy-2,5-dimethylphenyl)morpholine
CID 82116655
ethyl 4-[(2S)-morpholin-2-yl]benzoate
CID 167721608
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2,4-dimethyl-5-methylsulfanylbenzoate
CID 164892847
(2S,5S)-5-methyl-2-(3-methylphenyl)morpholine
CID 39238398
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate
CID 168952545

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate?
The IUPAC name of ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate (CID 176562196) is ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate is CCOC(=O)c1cc(C)c([C@@H]2CN[C@H](C)CO2)cc1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate?
The InChIKey is VTRBGDKYLIBDLD-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-19-16(18)14-7-10(2)13(6-11(14)3)15-8-17-12(4)9-20-15/h6-7,12,15,17H,5,8-9H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate?
ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[(2R,5R)-5-methylmorpholin-2-yl]benzoate is sourced from PubChem (CID 176562196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).