(7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate

C17H23NO4 — CID 67900250

IUPAC(7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)(C)C)OC(C)(C(N)=O)CC2
InChIInChI=1S/C17H23NO4/c1-10(19)21-14-8-11-6-7-17(5,15(18)20)22-13(11)9-12(14)16(2,3)4/h8-9H,6-7H2,1-5H3,(H2,18,20)
InChIKeyGROXKMPLTPECGU-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.48
Rot. Bonds2

About (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate

(7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate (PubChem CID 67900250) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate.

Molecular Properties

Compound Name(7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate
PubChem CID67900250
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)(C)C)OC(C)(C(N)=O)CC2
InChIInChI=1S/C17H23NO4/c1-10(19)21-14-8-11-6-7-17(5,15(18)20)22-13(11)9-12(14)16(2,3)4/h8-9H,6-7H2,1-5H3,(H2,18,20)
InChIKeyGROXKMPLTPECGU-UHFFFAOYSA-N
XLogP2.48
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate?
The IUPAC name of (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate (CID 67900250) is (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate.
What is the SMILES notation for (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate?
The canonical SMILES for (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate is CC(=O)Oc1cc2c(cc1C(C)(C)C)OC(C)(C(N)=O)CC2.
What is the InChIKey of (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate?
The InChIKey is GROXKMPLTPECGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10(19)21-14-8-11-6-7-17(5,15(18)20)22-13(11)9-12(14)16(2,3)4/h8-9H,6-7H2,1-5H3,(H2,18,20).
What are the key properties of (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate?
(7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate has a molecular weight of 305.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-2-carbamoyl-2-methyl-3,4-dihydrochromen-6-yl) acetate is sourced from PubChem (CID 67900250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).