(3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one

C16H17NO3 — CID 51459226

IUPAC(3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one
SMILESCC1(C)CC(=O)C([C@@H]2OC(=O)c3ccccc32)=C(N)C1
InChIInChI=1S/C16H17NO3/c1-16(2)7-11(17)13(12(18)8-16)14-9-5-3-4-6-10(9)15(19)20-14/h3-6,14H,7-8,17H2,1-2H3/t14-/m1/s1
InChIKeyPTJYRRSMZXIMDV-CQSZACIVSA-N
MW271.32 g/mol
LogP2.50
Rot. Bonds1

About (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one

(3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one (PubChem CID 51459226) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one
PubChem CID51459226
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one
SMILESCC1(C)CC(=O)C([C@@H]2OC(=O)c3ccccc32)=C(N)C1
InChIInChI=1S/C16H17NO3/c1-16(2)7-11(17)13(12(18)8-16)14-9-5-3-4-6-10(9)15(19)20-14/h3-6,14H,7-8,17H2,1-2H3/t14-/m1/s1
InChIKeyPTJYRRSMZXIMDV-CQSZACIVSA-N
XLogP2.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one (CID 51459226) is (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one is CC1(C)CC(=O)C([C@@H]2OC(=O)c3ccccc32)=C(N)C1.
What is the InChIKey of (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one?
The InChIKey is PTJYRRSMZXIMDV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2)7-11(17)13(12(18)8-16)14-9-5-3-4-6-10(9)15(19)20-14/h3-6,14H,7-8,17H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one?
(3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one has a molecular weight of 271.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-amino-4,4-dimethyl-6-oxocyclohexen-1-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 51459226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).