(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid

C16H18N2O6 — CID 120536257

IUPAC(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CC2Oc3ccccc3NC2=O)CC(C(=O)O)O1
InChIInChI=1S/C16H18N2O6/c1-9-7-18(8-13(23-9)16(21)22)14(19)6-12-15(20)17-10-4-2-3-5-11(10)24-12/h2-5,9,12-13H,6-8H2,1H3,(H,17,20)(H,21,22)/t9-,12?,13?/m1/s1
InChIKeyUNRMVLZHZKQIKR-UHEGKEBESA-N
MW334.33 g/mol
LogP0.48
Rot. Bonds3

About (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid

(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid (PubChem CID 120536257) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid
PubChem CID120536257
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CC2Oc3ccccc3NC2=O)CC(C(=O)O)O1
InChIInChI=1S/C16H18N2O6/c1-9-7-18(8-13(23-9)16(21)22)14(19)6-12-15(20)17-10-4-2-3-5-11(10)24-12/h2-5,9,12-13H,6-8H2,1H3,(H,17,20)(H,21,22)/t9-,12?,13?/m1/s1
InChIKeyUNRMVLZHZKQIKR-UHEGKEBESA-N
XLogP0.48
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid with MolForge

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Related Compounds

Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 31090
N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 31092
(3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 2783999
N-Cyclohexyl-2-(2-ethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 24792731
ethyl 2-methyl-3-oxo-6-(1-(3,4,5-trifluorophenyl)piperidine-4-carboxamido)-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylate
CID 11576806
n-{1-[3-(3-Oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propyl]-piperidin-4-yl}-isobutyramide
CID 44206959
N-{1-[3-(3-Oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propyl]-piperidin-4-yl}-acetamide
CID 44207907
Cyclopropanecarboxylic acid{1-[3-(3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propyl]-piperidin-4-yl}-amide
CID 44207908
methyl 4-(phenoxyacetyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 6623763
3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid
CID 3321885
2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3399887
(3-Oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid 1-cyclopentylcarbamoyl-2-methyl-propyl ester
CID 648822

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid?
The IUPAC name of (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid (CID 120536257) is (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid?
The canonical SMILES for (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid is C[C@@H]1CN(C(=O)CC2Oc3ccccc3NC2=O)CC(C(=O)O)O1.
What is the InChIKey of (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid?
The InChIKey is UNRMVLZHZKQIKR-UHEGKEBESA-N. The full InChI is InChI=1S/C16H18N2O6/c1-9-7-18(8-13(23-9)16(21)22)14(19)6-12-15(20)17-10-4-2-3-5-11(10)24-12/h2-5,9,12-13H,6-8H2,1H3,(H,17,20)(H,21,22)/t9-,12?,13?/m1/s1.
What are the key properties of (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid?
(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 120536257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).