(2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid

C18H13NO8 — CID 10761725

IUPAC(2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid
SMILESCOC(=O)Oc1cccc2c(=O)n([C@@H](C(=O)O)c3ccccc3)c(=O)oc12
InChIInChI=1S/C18H13NO8/c1-25-18(24)26-12-9-5-8-11-14(12)27-17(23)19(15(11)20)13(16(21)22)10-6-3-2-4-7-10/h2-9,13H,1H3,(H,21,22)/t13-/m1/s1
InChIKeyDWBOGNCTTKJPDS-CYBMUJFWSA-N
MW371.30 g/mol
LogP1.77
Rot. Bonds4

About (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid

(2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid (PubChem CID 10761725) has the molecular formula C18H13NO8 and a molecular weight of 371.30 g/mol. Its IUPAC name is (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid
PubChem CID10761725
Molecular FormulaC18H13NO8
Molecular Weight371.30 g/mol
Exact Mass371.06
IUPAC Name(2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid
SMILESCOC(=O)Oc1cccc2c(=O)n([C@@H](C(=O)O)c3ccccc3)c(=O)oc12
InChIInChI=1S/C18H13NO8/c1-25-18(24)26-12-9-5-8-11-14(12)27-17(23)19(15(11)20)13(16(21)22)10-6-3-2-4-7-10/h2-9,13H,1H3,(H,21,22)/t13-/m1/s1
InChIKeyDWBOGNCTTKJPDS-CYBMUJFWSA-N
XLogP1.77
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid (CID 10761725) is (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid is COC(=O)Oc1cccc2c(=O)n([C@@H](C(=O)O)c3ccccc3)c(=O)oc12.
What is the InChIKey of (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid?
The InChIKey is DWBOGNCTTKJPDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H13NO8/c1-25-18(24)26-12-9-5-8-11-14(12)27-17(23)19(15(11)20)13(16(21)22)10-6-3-2-4-7-10/h2-9,13H,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid?
(2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid has a molecular weight of 371.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)-2-phenylacetic acid is sourced from PubChem (CID 10761725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).