methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate

C13H17NO4 — CID 117008733

IUPACmethyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCOC(CO)C2)cc1
InChIInChI=1S/C13H17NO4/c1-17-13(16)10-2-4-11(5-3-10)14-6-7-18-12(8-14)9-15/h2-5,12,15H,6-9H2,1H3
InChIKeyZAOLMPXJCLAUBA-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.67
Rot. Bonds3

About methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate

methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate (PubChem CID 117008733) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
PubChem CID117008733
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCOC(CO)C2)cc1
InChIInChI=1S/C13H17NO4/c1-17-13(16)10-2-4-11(5-3-10)14-6-7-18-12(8-14)9-15/h2-5,12,15H,6-9H2,1H3
InChIKeyZAOLMPXJCLAUBA-UHFFFAOYSA-N
XLogP0.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(hydroxymethyl)morpholin-4-yl]benzaldehyde
CID 81204453
[4-(4-amino-3-methylphenyl)morpholin-2-yl]methanol
CID 81206062
4-[2-(hydroxymethyl)morpholin-4-yl]benzenesulfonamide
CID 81219831
2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
CID 104500811
methyl 2-[4-(4-methylsulfonylphenyl)morpholin-2-yl]acetate
CID 115538670
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954
methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate
CID 100853368
4-(2-aminomorpholin-4-yl)benzoic acid
CID 174676626
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
1-[3-chloro-4-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 81204973
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
methyl 4-[[(2S)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 95160013

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate (CID 117008733) is methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate is COC(=O)c1ccc(N2CCOC(CO)C2)cc1.
What is the InChIKey of methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate?
The InChIKey is ZAOLMPXJCLAUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-13(16)10-2-4-11(5-3-10)14-6-7-18-12(8-14)9-15/h2-5,12,15H,6-9H2,1H3.
What are the key properties of methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate?
methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate has a molecular weight of 251.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate is sourced from PubChem (CID 117008733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).