(2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H19NO6 — CID 657485

IUPAC(2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C17H19NO6/c1-17(2,3)24-16(21)18-9-8-15(20)22-12-6-4-11-5-7-14(19)23-13(11)10-12/h4-7,10H,8-9H2,1-3H3,(H,18,21)
InChIKeyUBJUTGHXCSZJEN-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.61
Rot. Bonds4

About (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 657485) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID657485
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C17H19NO6/c1-17(2,3)24-16(21)18-9-8-15(20)22-12-6-4-11-5-7-14(19)23-13(11)10-12/h4-7,10H,8-9H2,1-3H3,(H,18,21)
InChIKeyUBJUTGHXCSZJEN-UHFFFAOYSA-N
XLogP2.61
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 657485) is (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UBJUTGHXCSZJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-17(2,3)24-16(21)18-9-8-15(20)22-12-6-4-11-5-7-14(19)23-13(11)10-12/h4-7,10H,8-9H2,1-3H3,(H,18,21).
What are the key properties of (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 333.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 657485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).