4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid

C15H18N2O5 — CID 167817659

IUPAC4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid
SMILESCN1CCOc2ccc(C(=O)N3CCOCC3C(=O)O)cc21
InChIInChI=1S/C15H18N2O5/c1-16-4-7-22-13-3-2-10(8-11(13)16)14(18)17-5-6-21-9-12(17)15(19)20/h2-3,8,12H,4-7,9H2,1H3,(H,19,20)
InChIKeyWJQIZQGNACODCX-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.44
Rot. Bonds2

About 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid

4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid (PubChem CID 167817659) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid
PubChem CID167817659
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid
SMILESCN1CCOc2ccc(C(=O)N3CCOCC3C(=O)O)cc21
InChIInChI=1S/C15H18N2O5/c1-16-4-7-22-13-3-2-10(8-11(13)16)14(18)17-5-6-21-9-12(17)15(19)20/h2-3,8,12H,4-7,9H2,1H3,(H,19,20)
InChIKeyWJQIZQGNACODCX-UHFFFAOYSA-N
XLogP0.44
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
(3S)-4-(1-acetyl-2,3-dihydroindole-5-carbonyl)morpholine-3-carboxylic acid
CID 125133422
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
(3S)-4-(1H-indole-5-carbonyl)morpholine-3-carboxylic acid
CID 124513582
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
(3R)-4-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)morpholine-3-carboxylic acid
CID 125133549
(3R)-4-(5-bromofuran-3-carbonyl)morpholine-3-carboxylic acid
CID 125118869
(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513267
4-(3-benzamido-4-methylbenzoyl)morpholine-3-carboxylic acid
CID 119216217
(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid
CID 125153884
4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid
CID 119216119
(3R)-4-[3-(methoxymethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513663

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid?
The IUPAC name of 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid (CID 167817659) is 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid is CN1CCOc2ccc(C(=O)N3CCOCC3C(=O)O)cc21.
What is the InChIKey of 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid?
The InChIKey is WJQIZQGNACODCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-16-4-7-22-13-3-2-10(8-11(13)16)14(18)17-5-6-21-9-12(17)15(19)20/h2-3,8,12H,4-7,9H2,1H3,(H,19,20).
What are the key properties of 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid?
4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 167817659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).