[3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate

C17H25N3O3 — CID 170257285

IUPAC[3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate
SMILESCNC[C@@H]1OCCN(C2CN(OC(=O)c3ccccc3)C2)[C@H]1C
InChIInChI=1S/C17H25N3O3/c1-13-16(10-18-2)22-9-8-20(13)15-11-19(12-15)23-17(21)14-6-4-3-5-7-14/h3-7,13,15-16,18H,8-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyZGWJYKAQHUDTNL-BBRMVZONSA-N
MW319.40 g/mol
LogP0.75
Rot. Bonds5

About [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate

[3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate (PubChem CID 170257285) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate.

Molecular Properties

Compound Name[3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate
PubChem CID170257285
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name[3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate
SMILESCNC[C@@H]1OCCN(C2CN(OC(=O)c3ccccc3)C2)[C@H]1C
InChIInChI=1S/C17H25N3O3/c1-13-16(10-18-2)22-9-8-20(13)15-11-19(12-15)23-17(21)14-6-4-3-5-7-14/h3-7,13,15-16,18H,8-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyZGWJYKAQHUDTNL-BBRMVZONSA-N
XLogP0.75
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate?
The IUPAC name of [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate (CID 170257285) is [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate.
What is the SMILES notation for [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate?
The canonical SMILES for [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate is CNC[C@@H]1OCCN(C2CN(OC(=O)c3ccccc3)C2)[C@H]1C.
What is the InChIKey of [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate?
The InChIKey is ZGWJYKAQHUDTNL-BBRMVZONSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13-16(10-18-2)22-9-8-20(13)15-11-19(12-15)23-17(21)14-6-4-3-5-7-14/h3-7,13,15-16,18H,8-12H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate?
[3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate has a molecular weight of 319.40 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,3S)-3-methyl-2-(methylaminomethyl)morpholin-4-yl]azetidin-1-yl] benzoate is sourced from PubChem (CID 170257285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).