4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid

C13H16N2O4 — CID 83096397

IUPAC4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid
SMILESCc1cc(N2CCOCC2C(N)=O)ccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8-6-9(2-3-10(8)13(17)18)15-4-5-19-7-11(15)12(14)16/h2-3,6,11H,4-5,7H2,1H3,(H2,14,16)(H,17,18)
InChIKeyOKTLZAYBWXOPOU-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.38
Rot. Bonds3

About 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid

4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid (PubChem CID 83096397) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid
PubChem CID83096397
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid
SMILESCc1cc(N2CCOCC2C(N)=O)ccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8-6-9(2-3-10(8)13(17)18)15-4-5-19-7-11(15)12(14)16/h2-3,6,11H,4-5,7H2,1H3,(H2,14,16)(H,17,18)
InChIKeyOKTLZAYBWXOPOU-UHFFFAOYSA-N
XLogP0.38
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid (CID 83096397) is 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid is Cc1cc(N2CCOCC2C(N)=O)ccc1C(=O)O.
What is the InChIKey of 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid?
The InChIKey is OKTLZAYBWXOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-6-9(2-3-10(8)13(17)18)15-4-5-19-7-11(15)12(14)16/h2-3,6,11H,4-5,7H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid?
4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid is sourced from PubChem (CID 83096397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).