4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid

C15H15NO5 — CID 119239020

IUPAC4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid
SMILESC#CCOc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1
InChIInChI=1S/C15H15NO5/c1-2-8-20-12-5-3-11(4-6-12)14(17)16-7-9-21-13(10-16)15(18)19/h1,3-6,13H,7-10H2,(H,18,19)
InChIKeyRJKBHDBMYBSVGM-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.62
Rot. Bonds4

About 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid

4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid (PubChem CID 119239020) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid
PubChem CID119239020
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid
SMILESC#CCOc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1
InChIInChI=1S/C15H15NO5/c1-2-8-20-12-5-3-11(4-6-12)14(17)16-7-9-21-13(10-16)15(18)19/h1,3-6,13H,7-10H2,(H,18,19)
InChIKeyRJKBHDBMYBSVGM-UHFFFAOYSA-N
XLogP0.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
CID 119166204
2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid
CID 119178054
4-(4-piperidin-1-ylsulfonylbenzoyl)morpholine-2-carboxylic acid
CID 119238696
(2S)-4-[6-(azepan-1-yl)pyridine-3-carbonyl]morpholine-2-carboxylic acid
CID 125120657
4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981
(2R)-4-[2-(4-cyanophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129367315
4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
CID 119238723
(3S)-1-[4-(oxolan-2-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113571
4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
CID 119239111
4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 126795264
4-[4-(2-oxopiperidin-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 126793187
4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 119358136

Frequently Asked Questions

What is the IUPAC name of 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid (CID 119239020) is 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid is C#CCOc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1.
What is the InChIKey of 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid?
The InChIKey is RJKBHDBMYBSVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-2-8-20-12-5-3-11(4-6-12)14(17)16-7-9-21-13(10-16)15(18)19/h1,3-6,13H,7-10H2,(H,18,19).
What are the key properties of 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid?
4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 119239020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).