4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C17H15NO5 — CID 60726434

IUPAC4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)OCc2ccccc2)c2ccccc2O1
InChIInChI=1S/C17H15NO5/c19-16(20)15-10-18(13-8-4-5-9-14(13)23-15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)
InChIKeyMRUHQFJQSXNLQM-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.68
Rot. Bonds3

About 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 60726434) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID60726434
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)OCc2ccccc2)c2ccccc2O1
InChIInChI=1S/C17H15NO5/c19-16(20)15-10-18(13-8-4-5-9-14(13)23-15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)
InChIKeyMRUHQFJQSXNLQM-UHFFFAOYSA-N
XLogP2.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 22882600
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate
CID 139694344
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 81089567
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 64611607
4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 24711551
4-(5-aminohexanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 82850277

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 60726434) is 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(C(=O)OCc2ccccc2)c2ccccc2O1.
What is the InChIKey of 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is MRUHQFJQSXNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c19-16(20)15-10-18(13-8-4-5-9-14(13)23-15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20).
What are the key properties of 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 60726434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).